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

• ChemBase编号: 829088
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)NCCc3nccnc3)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)NCCc1cnccn1
• InChI: InChI=1S/C23H24N6O3S/c1-3-29-16(2)27-21-14-18(28-33(31,32)19-7-5-4-6-8-19)13-20(22(21)29)23(30)26-10-9-17-15-24-11-12-25-17/h4-8,11-15,28H,3,9-10H2,1-2H3,(H,26,30)
• InChIKey: CXIJIFPHHKDMIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.577666
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5655915
• LogD (pH = 7.4): 0.91770476
• Log P: 0.9971457
• 摩尔折射率: 124.3378 cm^3
• 极化性: 49.191177 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.21
• LOG S: -4.95
• 极化表面积: 118.87 Å^2
• 可自由旋转的化学键: 6