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

• ChemBase编号: 577480
• 分子式: C13H13F3N4O2
• 平均质量: 314.2631296
• 单一同位素质量: 314.09906034
• SMILES: n1(c(nc(n1)C)c1cc(OCC(=O)N)ccc1)CC(F)(F)F
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C13H13F3N4O2/c1-8-18-12(20(19-8)7-13(14,15)16)9-3-2-4-10(5-9)22-6-11(17)21/h2-5H,6-7H2,1H3,(H2,17,21)
• InChIKey: JVRZLMRKCUZCQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.361306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7198317
• LogD (pH = 7.4): 1.7198911
• Log P: 1.7198919
• 摩尔折射率: 93.6816 cm^3
• 极化性: 26.87136 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.14
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6