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

• ChemBase编号: 402573
• 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)N(Cc1cn(nc1)C)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1cnn(c1)C)C)C)c1ccccc1
• InChI: InChI=1S/C23H26N6O3S/c1-5-33(31,32)26-18-11-19(23(30)27(2)14-16-13-24-28(3)15-16)21-20(12-18)25-22(29(21)4)17-9-7-6-8-10-17/h6-13,15,26H,5,14H2,1-4H3
• InChIKey: PVEGODVSFARPNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.462382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7542839
• LogD (pH = 7.4): 1.8069868
• Log P: 1.8404123
• 摩尔折射率: 148.9102 cm^3
• 极化性: 50.332806 Å^3
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.07
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 5