1-benzyl-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 472367
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: n1(c2c(C(=O)N(Cc3c(nn(c3)C)C)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cn(nc1C)C)C)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N6O2/c1-17(2)26(34)29-22-12-23(27(35)31(5)15-21-16-32(6)30-18(21)3)25-24(13-22)28-19(4)33(25)14-20-10-8-7-9-11-20/h7-13,16-17H,14-15H2,1-6H3,(H,29,34)
• InChIKey: IHGIHTYJXJMMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,2-dimethyl-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N,2-dimethyl-6-(2-methylpropanamido)-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(isobutyrylamino)-N,2-dimethyl-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.318753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1784496
• LogD (pH = 7.4): 3.3900726
• Log P: 3.3936462
• 摩尔折射率: 149.9622 cm^3
• 极化性: 52.76729 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -7.54
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6