1,2-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-imidazole-4-sulfonamide

• ChemBase编号: 332507
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(S(=O)(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)C)nc(n(c1)C)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)c2nc(n(c2)C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H22N4O2S/c1-10-6-14(17-15(7-10)11(2)12(3)19-17)8-18-24(22,23)16-9-21(5)13(4)20-16/h6-7,9,18-19H,8H2,1-5H3
• InChIKey: IXCCEUGTJJJNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-imidazole-4-sulfonamide
• IUPAC传统名: 1,2-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]imidazole-4-sulfonamide
• 别名: 1,2-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.761464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.671305
• LogD (pH = 7.4): 2.6583343
• Log P: 2.6753201
• 摩尔折射率: 96.6495 cm^3
• 极化性: 37.874336 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.18
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3