4-[1-(2-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase编号: 557657
• 分子式: C15H18FN3O2S
• 平均质量: 323.3857232
• 单一同位素质量: 323.11037605
• SMILES: n1(c(nc(n1)CCSC)CCCC(=O)O)c1c(F)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)CCCC(=O)O)c1ccccc1F
• InChI: InChI=1S/C15H18FN3O2S/c1-22-10-9-13-17-14(7-4-8-15(20)21)19(18-13)12-6-3-2-5-11(12)16/h2-3,5-6H,4,7-10H2,1H3,(H,20,21)
• InChIKey: XFANPGLBTAYUOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.063298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9310659
• LogD (pH = 7.4): 0.23615432
• Log P: 3.3816628
• 摩尔折射率: 85.4508 cm^3
• 极化性: 32.6046 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.53
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 8