2-{[4-(2,4-difluorophenyl)-5-[1-(propan-2-yloxy)ethyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 515190
• 分子式: C15H17F2N3O3S
• 平均质量: 357.3755864
• 单一同位素质量: 357.09586886
• SMILES: n1(c(nnc1SCC(=O)O)C(OC(C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CC(OC(c1nnc(n1c1ccc(cc1F)F)SCC(=O)O)C)C
• InChI: InChI=1S/C15H17F2N3O3S/c1-8(2)23-9(3)14-18-19-15(24-7-13(21)22)20(14)12-5-4-10(16)6-11(12)17/h4-6,8-9H,7H2,1-3H3,(H,21,22)
• InChIKey: OOMJQEMKBRVMQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,4-difluorophenyl)-5-[1-(propan-2-yloxy)ethyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(2,4-difluorophenyl)-5-(1-isopropoxyethyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[4-(2,4-difluorophenyl)-5-(1-isopropoxyethyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5784414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91463345
• LogD (pH = 7.4): -0.51914483
• Log P: 2.8315694
• 摩尔折射率: 97.6752 cm^3
• 极化性: 33.192986 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.02
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 7