N-cyclohexyl-4-[5-(dimethylamino)-1-methyl-1H-1,2,4-triazol-3-yl]benzene-1-sulfonamide

• ChemBase编号: 491210
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n1c(n(nc1c1ccc(S(=O)(=O)NC2CCCCC2)cc1)C)N(C)C
• Canonical SMILES: CN(c1nc(nn1C)c1ccc(cc1)S(=O)(=O)NC1CCCCC1)C
• InChI: InChI=1S/C17H25N5O2S/c1-21(2)17-18-16(19-22(17)3)13-9-11-15(12-10-13)25(23,24)20-14-7-5-4-6-8-14/h9-12,14,20H,4-8H2,1-3H3
• InChIKey: PHQWZFFBYULECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[5-(dimethylamino)-1-methyl-1H-1,2,4-triazol-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N-cyclohexyl-4-[5-(dimethylamino)-1-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
• 别名: N-cyclohexyl-4-[5-(dimethylamino)-1-methyl-1H-1,2,4-triazol-3-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.818139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.521071
• LogD (pH = 7.4): 3.5196712
• Log P: 3.5211847
• 摩尔折射率: 121.5173 cm^3
• 极化性: 38.708233 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 2.88
• LOG S: -4.31
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4