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

• ChemBase编号: 344434
• 分子式: C14H14ClF3N4O
• 平均质量: 346.7353696
• 单一同位素质量: 346.08082343
• SMILES: n1c(nn(c1CCNC(=O)C)CC(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)NCCc1nc(nn1CC(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClF3N4O/c1-9(23)19-7-6-12-20-13(10-2-4-11(15)5-3-10)21-22(12)8-14(16,17)18/h2-5H,6-8H2,1H3,(H,19,23)
• InChIKey: URCBPKRUHFDSPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.687458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.906522
• LogD (pH = 7.4): 2.906531
• Log P: 2.9065313
• 摩尔折射率: 101.7451 cm^3
• 极化性: 29.973686 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6