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

• ChemBase编号: 784308
• 分子式: C14H13FN4OS
• 平均质量: 304.3426232
• 单一同位素质量: 304.07941028
• SMILES: c1(n(nc(n1)CCSC)c1ccc(cc1)F)c1nocc1
• Canonical SMILES: CSCCc1nc(n(n1)c1ccc(cc1)F)c1ccon1
• InChI: InChI=1S/C14H13FN4OS/c1-21-9-7-13-16-14(12-6-8-20-18-12)19(17-13)11-4-2-10(15)3-5-11/h2-6,8H,7,9H2,1H3
• InChIKey: GLVMALKOUZRKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-5-(1,2-oxazol-3-yl)-1,2,4-triazole
• 别名: 1-(4-fluorophenyl)-5-isoxazol-3-yl-3-[2-(methylthio)ethyl]-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): 3.8573284
• LogD (pH = 7.4): 3.8573298
• Log P: 3.8573298
• 摩尔折射率: 91.6874 cm^3
• 极化性: 30.96841 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.81
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5