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

• ChemBase编号: 418911
• 分子式: C12H13F3N4O
• 平均质量: 286.2530296
• 单一同位素质量: 286.10414572
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1c1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C12H13F3N4O/c1-3-20-11-9(5-4-6-16-11)10-17-8(2)18-19(10)7-12(13,14)15/h4-6H,3,7H2,1-2H3
• InChIKey: FHCOUNJHTOXXCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7298617
• LogD (pH = 7.4): 2.7300153
• Log P: 2.7300172
• 摩尔折射率: 88.68 cm^3
• 极化性: 24.72724 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.85
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5