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

• ChemBase编号: 489820
• 分子式: C25H28N6O3
• 平均质量: 460.52822
• 单一同位素质量: 460.22228879
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCc1cn(nc1)C)C)cc2NC(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(NC(=O)C)cc(c2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C25H28N6O3/c1-16(32)27-20-12-18(25(33)29(2)11-10-17-14-26-30(3)15-17)13-21-23(20)31(4)24(28-21)19-8-6-7-9-22(19)34-5/h6-9,12-15H,10-11H2,1-5H3,(H,27,32)
• InChIKey: OQZZMMXPIJQBTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-2-(2-methoxyphenyl)-N,1-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-2-(2-methoxyphenyl)-N,1-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-2-(2-methoxyphenyl)-N,1-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.461556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.313289
• LogD (pH = 7.4): 2.3267975
• Log P: 2.3269763
• 摩尔折射率: 153.4358 cm^3
• 极化性: 50.594257 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -6.43
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6