Pratosartan , CAS No.153804-05-8

CAS: 153804-05-8 Cat. No.: P1057253 Molecular Weight: 426.5 PubChem CID: 9802561

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

ANTAGONIST

Product Properties

• ALogP: 4.5

Names and Identifiers

• Canonical Smiles: CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)CCCC2
• IUPAC Name: 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydrocyclohepta[d]imidazol-4-one
• InChIKey: KCTFTBCZZUBAKN-UHFFFAOYSA-N
• INCHI: 1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30)
• Isomeric SMILES: CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)CCCC2
• Alternate CAS: 153804-05-8
• PubChem CID: 9802561
• MeSH Entry Terms: 2-propyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-5,6,7,8-tetrahydrocycloheptaimidazol-4(3H)-one;pratosartan
• Molecular Weight: 426.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenyltetrazoles and derivatives Aryl alkyl ketones N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenyltetrazole - Aryl ketone - Aryl alkyl ketone - N-substituted imidazole - Heteroaromatic compound - Tetrazole - Imidazole - Azole - Ketone - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• External Descriptors: biphenylyltetrazole

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 426.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 426.217 Da
• Monoisotopic Mass: 426.217 Da
• Topological Polar Surface Area: 89.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 624.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1