5-(1,3-dimethyl-1H-pyrazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 734161
• 分子式: C12H16F3N5S
• 平均质量: 319.3491496
• 单一同位素质量: 319.1078512
• SMILES: c1(c2c(nn(c2)C)C)n(nc(n1)CCSC)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1cn(nc1C)C)CC(F)(F)F
• InChI: InChI=1S/C12H16F3N5S/c1-8-9(6-19(2)17-8)11-16-10(4-5-21-3)18-20(11)7-12(13,14)15/h6H,4-5,7H2,1-3H3
• InChIKey: UFEHQJWBIOWUOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,3-dimethyl-1H-pyrazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(1,3-dimethylpyrazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(1,3-dimethyl-1H-pyrazol-4-yl)-3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6988766
• LogD (pH = 7.4): 2.699125
• Log P: 2.6991282
• 摩尔折射率: 109.8877 cm^3
• 极化性: 28.313412 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.95
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6