4-[1-cyclohexyl-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 666875
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1n(c(nc1c1ccc(C(=O)N)cc1)CCS(=O)(=O)C)C1CCCCC1
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nn(c(n1)CCS(=O)(=O)C)C1CCCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-26(24,25)12-11-16-20-18(14-9-7-13(8-10-14)17(19)23)21-22(16)15-5-3-2-4-6-15/h7-10,15H,2-6,11-12H2,1H3,(H2,19,23)
• InChIKey: APHGXPGUDLYZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-cyclohexyl-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 4-[1-cyclohexyl-5-(2-methanesulfonylethyl)-1,2,4-triazol-3-yl]benzamide
• 别名: 4-{1-cyclohexyl-5-[2-(methylsulfonyl)ethyl]-1H-1,2,4-triazol-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.908768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5627171
• LogD (pH = 7.4): 1.5627273
• Log P: 1.5627275
• 摩尔折射率: 122.6702 cm^3
• 极化性: 39.320526 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6