N-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}acetamide

• ChemBase编号: 698425
• 分子式: C10H13F3N4O
• 平均质量: 262.2316296
• 单一同位素质量: 262.10414572
• SMILES: n1c(nn(c1CNC(=O)C)CC(F)(F)F)C1CC1
• Canonical SMILES: CC(=O)NCc1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C10H13F3N4O/c1-6(18)14-4-8-15-9(7-2-3-7)16-17(8)5-10(11,12)13/h7H,2-5H2,1H3,(H,14,18)
• InChIKey: HWODDJYKHVUXOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.644948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0233974
• LogD (pH = 7.4): 1.0233976
• Log P: 1.0234205
• 摩尔折射率: 68.8534 cm^3
• 极化性: 20.892395 Å^3
• 极化表面积: 59.81 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: -0.2
• LOG S: -2.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5