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

• ChemBase编号: 664462
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(S(=O)(=O)NCc2cc3c(c([nH]c3cc2)CC)C)nc(n(c1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNS(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C17H22N4O2S/c1-5-15-11(2)14-8-13(6-7-16(14)20-15)9-18-24(22,23)17-10-21(4)12(3)19-17/h6-8,10,18,20H,5,9H2,1-4H3
• InChIKey: WBOPRSGXESIKOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.25
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.78

JChem

• 摩尔折射率: 96.1323 cm^3
• 极化性: 37.95123 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.761683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6804063
• LogD (pH = 7.4): 2.6674435
• Log P: 2.684421