4-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 472376
• 分子式: C14H13F3N4O
• 平均质量: 310.2744296
• 单一同位素质量: 310.10414572
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(C(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1C(F)(F)F)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C14H13F3N4O/c15-14(16,17)12-2-1-7-21(12)13(22)10-3-5-11(6-4-10)20-8-18-19-9-20/h3-6,8-9,12H,1-2,7H2
• InChIKey: FTCMJIBQGHRLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl}-1,2,4-triazole
• 别名: 4-(4-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}phenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.494476
• LogD (pH = 7.4): 1.4946102
• Log P: 1.4946119
• 摩尔折射率: 85.7557 cm^3
• 极化性: 27.186728 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.38
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2