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

• ChemBase编号: 576241
• 分子式: C13H15F3N4OS
• 平均质量: 332.3446096
• 单一同位素质量: 332.09186678
• SMILES: c1(n(nc(n1)CCOC)CC(F)(F)F)c1c(nccc1)SC
• Canonical SMILES: COCCc1nn(c(n1)c1cccnc1SC)CC(F)(F)F
• InChI: InChI=1S/C13H15F3N4OS/c1-21-7-5-10-18-11(20(19-10)8-13(14,15)16)9-4-3-6-17-12(9)22-2/h3-4,6H,5,7-8H2,1-2H3
• InChIKey: LOYRDBFVTVSXPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1945174
• LogD (pH = 7.4): 3.1951063
• Log P: 3.1951137
• 摩尔折射率: 101.3799 cm^3
• 极化性: 29.601187 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.41
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7