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

• ChemBase编号: 540410
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: c1(C(=O)N(CCc2c[nH]nc2)C)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CCc1c[nH]nc1)C)CCc1ccccc1
• InChI: InChI=1S/C25H28N6O3/c1-30(10-8-19-14-27-28-15-19)25(33)21-12-20(29-23(32)16-34-2)13-22-24(21)31(17-26-22)11-9-18-6-4-3-5-7-18/h3-7,12-15,17H,8-11,16H2,1-2H3,(H,27,28)(H,29,32)
• InChIKey: GJVJZIRCIZXMAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.369182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1071427
• LogD (pH = 7.4): 2.174263
• Log P: 2.175214
• 摩尔折射率: 132.476 cm^3
• 极化性: 49.940773 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -4.91
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 9