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

• ChemBase编号: 834919
• 分子式: C11H13ClF3N5S
• 平均质量: 339.7676296
• 单一同位素质量: 339.05322878
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)c1n(ncc1Cl)C
• Canonical SMILES: CSCCc1nn(c(n1)c1c(Cl)cnn1C)CC(F)(F)F
• InChI: InChI=1S/C11H13ClF3N5S/c1-19-9(7(12)5-16-19)10-17-8(3-4-21-2)18-20(10)6-11(13,14)15/h5H,3-4,6H2,1-2H3
• InChIKey: CHXYTWXKNQGPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-methyl-1H-pyrazol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(4-chloro-2-methylpyrazol-3-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(4-chloro-1-methyl-1H-pyrazol-5-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): 2.9382029
• LogD (pH = 7.4): 2.9382157
• Log P: 2.938216
• 摩尔折射率: 109.9785 cm^3
• 极化性: 28.589788 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.62
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6