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

• ChemBase编号: 450408
• 分子式: C15H14ClN5O2S
• 平均质量: 363.82196
• 单一同位素质量: 363.05567339
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)c1ccccc1Cl
• InChI: InChI=1S/C15H14ClN5O2S/c1-9-7-12(20(2)19-9)21-14(10-5-3-4-6-11(10)16)17-18-15(21)24-8-13(22)23/h3-7H,8H2,1-2H3,(H,22,23)
• InChIKey: MAHSRWGIYDXCHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0617332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.820324
• LogD (pH = 7.4): -0.73135793
• Log P: 1.935162
• 摩尔折射率: 125.3416 cm^3
• 极化性: 35.66605 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.94
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5