4-[1-(propan-2-yl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 552421
• 分子式: C12H13F3N4
• 平均质量: 270.2536296
• 单一同位素质量: 270.1092311
• SMILES: c1(nc(nn1C(C)C)c1ccncc1)CC(F)(F)F
• Canonical SMILES: CC(n1nc(nc1CC(F)(F)F)c1ccncc1)C
• InChI: InChI=1S/C12H13F3N4/c1-8(2)19-10(7-12(13,14)15)17-11(18-19)9-3-5-16-6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: VLNNGUPLURUMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(propan-2-yl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[1-isopropyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[1-isopropyl-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7893226
• LogD (pH = 7.4): 2.7904823
• Log P: 2.7904973
• 摩尔折射率: 86.5572 cm^3
• 极化性: 23.967037 Å^3
• 极化表面积: 43.6 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: 0
• Log P: 2.75
• LOG S: -3.52
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4