6-methyl-2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 433182
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2ccc(n3cnnc3)cc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C21H20N6O/c1-14-4-9-17-18(11-14)25-20(24-17)19-3-2-10-27(19)21(28)15-5-7-16(8-6-15)26-12-22-23-13-26/h4-9,11-13,19H,2-3,10H2,1H3,(H,24,25)
• InChIKey: KWVGUKNAULQKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-{1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• Synonyms: 6-methyl-2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1266654
• LogD (pH = 7.4): 2.2864864
• Log P: 2.2890239
• Molar Refractivity: 118.272 cm^3
• Polarizability: 41.679085 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -3.03
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3