2-({[1-(2-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 742791
• 分子式: C15H16FN5OS2
• 平均质量: 365.4488432
• 单一同位素质量: 365.07803038
• SMILES: n1(c(nc(n1)CCSC)CSc1oc(nn1)C)c1c(F)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)CSc1nnc(o1)C)c1ccccc1F
• InChI: InChI=1S/C15H16FN5OS2/c1-10-18-19-15(22-10)24-9-14-17-13(7-8-23-2)20-21(14)12-6-4-3-5-11(12)16/h3-6H,7-9H2,1-2H3
• InChIKey: VRPMBGYEFDEDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-({[2-(2-fluorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• 别名: 2-[({1-(2-fluorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)thio]-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9755585
• LogD (pH = 7.4): 2.975573
• Log P: 2.9755733
• 摩尔折射率: 97.2015 cm^3
• 极化性: 36.139397 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.12
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 7