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

• ChemBase编号: 467495
• 分子式: C15H14ClN5O2S
• 平均质量: 363.82196
• 单一同位素质量: 363.05567339
• SMILES: n1(c(c2nn(c(c2)C)C)nnc1SCC(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)c1cc(n(n1)C)C
• InChI: InChI=1S/C15H14ClN5O2S/c1-9-7-11(19-20(9)2)14-17-18-15(24-8-13(22)23)21(14)12-6-4-3-5-10(12)16/h3-7H,8H2,1-2H3,(H,22,23)
• InChIKey: PIVHNDFCGGEADB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7150924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1117172
• LogD (pH = 7.4): -0.4026781
• Log P: 2.8971617
• 摩尔折射率: 126.2745 cm^3
• 极化性: 36.33232 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: 2.29
• LOG S: -3.42
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5