4-(4H-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 582664
• 分子式: C11H9F3N4O
• 平均质量: 270.2105696
• 单一同位素质量: 270.07284559
• SMILES: n1(cnnc1)c1ccc(C(=O)NCC(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCC(F)(F)F
• InChI: InChI=1S/C11H9F3N4O/c12-11(13,14)5-15-10(19)8-1-3-9(4-2-8)18-6-16-17-7-18/h1-4,6-7H,5H2,(H,15,19)
• InChIKey: CDHXKKXOKXYDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4H-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 4-(1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 4-(4H-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.317518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80523527
• LogD (pH = 7.4): 0.80536956
• Log P: 0.8053712
• 摩尔折射率: 73.6478 cm^3
• 极化性: 22.46382 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4