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

• ChemBase编号: 528917
• 分子式: C15H13F2N5O2S
• 平均质量: 365.3578264
• 单一同位素质量: 365.07580212
• SMILES: c1(n(c(nn1)SCC(=O)O)c1c(cc(cc1)F)F)C(n1nccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1F)F)C(n1cccn1)C
• InChI: InChI=1S/C15H13F2N5O2S/c1-9(21-6-2-5-18-21)14-19-20-15(25-8-13(23)24)22(14)12-4-3-10(16)7-11(12)17/h2-7,9H,8H2,1H3,(H,23,24)
• InChIKey: MEJSCZZKSZGXSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5794218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40210745
• LogD (pH = 7.4): -1.0213327
• Log P: 2.1820107
• 摩尔折射率: 110.4567 cm^3
• 极化性: 33.31998 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.45
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6