Meribendan , CAS No.119322-27-9

CAS: 119322-27-9 Cat. No.: M1279312 分子式: C₁₅H₁₄N₆O 分子量: 294.31

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Specifications

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アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: CC1CC(=O)NN=C1C2=CC3=C(C=C2)N=C(N3)C4=CC=NN4
• IUPAC Name: 4-methyl-3-[2-(1H-pyrazol-5-yl)-3H-benzimidazol-5-yl]-4,5-dihydro-1H-pyridazin-6-one
• InChIKey: FDWDHUONLKCDBV-UHFFFAOYSA-N
• INCHI: 1S/C15H14N6O/c1-8-6-13(22)20-21-14(8)9-2-3-10-12(7-9)18-15(17-10)11-4-5-16-19-11/h2-5,7-8H,6H2,1H3,(H,16,19)(H,17,18)(H,20,22)
• 分子量: 294.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Pyridazinones Benzenoids Pyrazoles Imidazoles Heteroaromatic compounds Carboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Pyridazinone - Pyridazine - Benzenoid - Azole - Imidazole - Pyrazole - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• External Descriptors: Not available

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

化学的性質と物理的性質

• 分子量: 294.310 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 294.123 Da
• Monoisotopic Mass: 294.123 Da
• Topological Polar Surface Area: 98.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 481.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1