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

• ChemBase编号: 433182
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}-3H-1,3-benzodiazole
• 别名: 6-methyl-2-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1266654
• LogD (pH = 7.4): 2.2864864
• Log P: 2.2890239
• 摩尔折射率: 118.272 cm^3
• 极化性: 41.679085 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3