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

• ChemBase编号: 732045
• 分子式: C11H13F3N4OS
• 平均质量: 306.3073296
• 单一同位素质量: 306.07621672
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)c1ncoc1C
• Canonical SMILES: CSCCc1nn(c(n1)c1ncoc1C)CC(F)(F)F
• InChI: InChI=1S/C11H13F3N4OS/c1-7-9(15-6-19-7)10-16-8(3-4-20-2)17-18(10)5-11(12,13)14/h6H,3-5H2,1-2H3
• InChIKey: ZOLLJJKQVAJPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1,3-oxazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(5-methyl-1,3-oxazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(5-methyl-1,3-oxazol-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): 2.6695857
• LogD (pH = 7.4): 2.6695893
• Log P: 2.6695893
• 摩尔折射率: 91.8799 cm^3
• 极化性: 25.845526 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.45
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 6