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

• ChemBase编号: 821575
• 分子式: C14H11F2N5O2S
• 平均质量: 351.3312464
• 单一同位素质量: 351.06015206
• SMILES: n1(c(nnc1SCC(=O)O)Cn1nccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1F)F)Cn1cccn1
• InChI: InChI=1S/C14H11F2N5O2S/c15-9-2-3-11(10(16)6-9)21-12(7-20-5-1-4-17-20)18-19-14(21)24-8-13(22)23/h1-6H,7-8H2,(H,22,23)
• InChIKey: DBJSCYKOEQRHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4927602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25650385
• LogD (pH = 7.4): -1.618672
• Log P: 1.5853388
• 摩尔折射率: 105.9628 cm^3
• 极化性: 31.502945 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: 0.84
• LOG S: -2.08
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6