2-[1-cyclohexyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 344518
• 分子式: C12H17F3N4O
• 平均质量: 290.2847896
• 单一同位素质量: 290.13544584
• SMILES: c1(n(nc(n1)CC(=O)N)C1CCCCC1)CC(F)(F)F
• Canonical SMILES: NC(=O)Cc1nc(n(n1)C1CCCCC1)CC(F)(F)F
• InChI: InChI=1S/C12H17F3N4O/c13-12(14,15)7-11-17-10(6-9(16)20)18-19(11)8-4-2-1-3-5-8/h8H,1-7H2,(H2,16,20)
• InChIKey: SFEVCJJGXCIBNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.256907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1576672
• LogD (pH = 7.4): 2.157693
• Log P: 2.1576934
• 摩尔折射率: 77.9405 cm^3
• 极化性: 24.473452 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.76
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5