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

• ChemBase编号: 628845
• 分子式: C23H26N6O3S
• 平均质量: 466.55594
• 单一同位素质量: 466.17870972
• SMILES: n1(c(nc2c1c(C(=O)NCCc1cn(nc1)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C23H26N6O3S/c1-4-33(31,32)27-18-12-19(23(30)24-11-10-16-14-25-28(2)15-16)21-20(13-18)26-22(29(21)3)17-8-6-5-7-9-17/h5-9,12-15,27H,4,10-11H2,1-3H3,(H,24,30)
• InChIKey: OYJRPFNQMAPOFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.467068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8157179
• LogD (pH = 7.4): 1.8722241
• Log P: 1.9053974
• 摩尔折射率: 148.7685 cm^3
• 极化性: 50.33471 Å^3
• 极化表面积: 110.91 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: 2
• Log P: 2.75
• LOG S: -6.0
• 极化表面积: 110.91 Å^2
• 可自由旋转的化学键: 6