N-{2-[1-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 397905
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCCC)CCNS(=O)(=O)C
• Canonical SMILES: CCCCn1nc(nc1CCNS(=O)(=O)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N5O2S/c1-3-4-11-22-16(9-10-19-25(2,23)24)20-17(21-22)14-12-18-15-8-6-5-7-13(14)15/h5-8,12,18-19H,3-4,9-11H2,1-2H3
• InChIKey: LXGHQHJUGLSXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[2-butyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-{2-[1-butyl-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.230366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4063091
• LogD (pH = 7.4): 2.4062603
• Log P: 2.4063191
• 摩尔折射率: 120.0513 cm^3
• 极化性: 39.855717 Å^3
• 极化表面积: 92.67 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: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.96
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 7