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

• ChemBase编号: 841733
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: n1(c(nc2c1c(C(=O)NCCc1nccnc1)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1cnccn1)C)c1ccccc1
• InChI: InChI=1S/C23H24N6O3S/c1-3-33(31,32)28-18-13-19(23(30)26-10-9-17-15-24-11-12-25-17)21-20(14-18)27-22(29(21)2)16-7-5-4-6-8-16/h4-8,11-15,28H,3,9-10H2,1-2H3,(H,26,30)
• InChIKey: DPUJWDADIJSCDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.98244077
• LogD (pH = 7.4): 1.0388436
• Log P: 1.0720159
• 摩尔折射率: 134.9735 cm^3
• 极化性: 49.97287 Å^3
• 极化表面积: 118.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.467063
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 2.41
• LOG S: -5.31
• 极化表面积: 118.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2