3-(2-phenylethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 598634
• 分子式: C12H12F3N3
• 平均质量: 255.2389896
• 单一同位素质量: 255.09833206
• SMILES: n1c([nH]nc1CCc1ccccc1)CC(F)(F)F
• Canonical SMILES: FC(Cc1[nH]nc(n1)CCc1ccccc1)(F)F
• InChI: InChI=1S/C12H12F3N3/c13-12(14,15)8-11-16-10(17-18-11)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,16,17,18)
• InChIKey: KHJATBSLOIWLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-phenylethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• 别名: 3-(2-phenylethyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.570778
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6109521
• LogD (pH = 7.4): 3.5838752
• Log P: 3.6114159
• 摩尔折射率: 62.8669 cm^3
• 极化性: 22.283903 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4