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

• ChemBase编号: 393058
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c1(C(=O)N(Cc2c(nn(c2)C)C)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1cn(nc1C)C)C)CCc1ccccc1
• InChI: InChI=1S/C26H30N6O3/c1-18-20(15-31(3)29-18)14-30(2)26(34)22-12-21(28-24(33)16-35-4)13-23-25(22)32(17-27-23)11-10-19-8-6-5-7-9-19/h5-9,12-13,15,17H,10-11,14,16H2,1-4H3,(H,28,33)
• InChIKey: BCNGMAQBCDRUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0735135
• LogD (pH = 7.4): 2.1406493
• Log P: 2.141599
• 摩尔折射率: 147.5285 cm^3
• 极化性: 51.61928 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.41
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8