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

• ChemBase编号: 624166
• 分子式: C14H14F3N7O
• 平均质量: 353.3024696
• 单一同位素质量: 353.12119276
• SMILES: n1(c(nc(n1)CCOC)c1cnc(n2cnnc2)cc1)CC(F)(F)F
• Canonical SMILES: COCCc1nn(c(n1)c1ccc(nc1)n1cnnc1)CC(F)(F)F
• InChI: InChI=1S/C14H14F3N7O/c1-25-5-4-11-21-13(24(22-11)7-14(15,16)17)10-2-3-12(18-6-10)23-8-19-20-9-23/h2-3,6,8-9H,4-5,7H2,1H3
• InChIKey: DMOQIDZOOGKJAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1265175
• LogD (pH = 7.4): 1.1273474
• Log P: 1.127358
• 摩尔折射率: 116.7856 cm^3
• 极化性: 30.345966 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.78
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 7