2-{5-[2-(benzenesulfonyl)ethyl]-1-cyclohexyl-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 819674
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(nc(n1)CC(=O)N)CCS(=O)(=O)c1ccccc1)C1CCCCC1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCS(=O)(=O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C18H24N4O3S/c19-16(23)13-17-20-18(22(21-17)14-7-3-1-4-8-14)11-12-26(24,25)15-9-5-2-6-10-15/h2,5-6,9-10,14H,1,3-4,7-8,11-13H2,(H2,19,23)
• InChIKey: JSWKOQHSWSCZDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.227098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9758168
• LogD (pH = 7.4): 1.9758406
• Log P: 1.9758408
• 摩尔折射率: 110.5 cm^3
• 极化性: 38.83394 Å^3
• 极化表面积: 107.94 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: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.98
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7