2-(4-methyl-1H-imidazol-5-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 834555
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1c(nc[nH]1)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1[nH]cnc1C)C
• InChI: InChI=1S/C17H23N5O2S/c1-10(2)21-25(23,24)13-6-7-15-14(8-13)20-17(22(15)11(3)4)16-12(5)18-9-19-16/h6-11,21H,1-5H3,(H,18,19)
• InChIKey: JEVKNWZHSKIEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-imidazol-5-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: N,1-diisopropyl-2-(5-methyl-3H-imidazol-4-yl)-1,3-benzodiazole-5-sulfonamide
• 别名: N,1-diisopropyl-2-(4-methyl-1H-imidazol-5-yl)-1H-benzimidazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.853372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4997895
• LogD (pH = 7.4): 1.8094646
• Log P: 1.8173244
• 摩尔折射率: 107.78 cm^3
• 极化性: 39.731316 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.24
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4