1-(4-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 708721
• 分子式: C13H14F3N3OS2
• 平均质量: 349.3949696
• 单一同位素质量: 349.05303874
• SMILES: n1(c(c2cc(sc2)C(=O)C)nc(n1)CCSC)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)c1csc(c1)C(=O)C)CC(F)(F)F
• InChI: InChI=1S/C13H14F3N3OS2/c1-8(20)10-5-9(6-22-10)12-17-11(3-4-21-2)18-19(12)7-13(14,15)16/h5-6H,3-4,7H2,1-2H3
• InChIKey: JPQYHCCQQWUWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[2-(methylsulfanyl)ethyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}thiophen-2-yl)ethanone
• 别名: 1-{4-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.805731
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5381498
• LogD (pH = 7.4): 3.5381823
• Log P: 3.5381827
• 摩尔折射率: 103.6855 cm^3
• 极化性: 30.43869 Å^3
• 极化表面积: 47.78 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.57
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 7