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

• ChemBase编号: 857849
• 分子式: C15H11ClN4O2S
• 平均质量: 346.79144
• 单一同位素质量: 346.02912429
• SMILES: c1(n(c(nn1)SCC(=O)O)c1cnccc1)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)c1ccccc1Cl
• InChI: InChI=1S/C15H11ClN4O2S/c16-12-6-2-1-5-11(12)14-18-19-15(23-9-13(21)22)20(14)10-4-3-7-17-8-10/h1-8H,9H2,(H,21,22)
• InChIKey: RMHGWHQNWOVTFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7204683
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1407708
• LogD (pH = 7.4): -0.42511275
• Log P: 1.6518253
• 摩尔折射率: 110.4365 cm^3
• 极化性: 35.07355 Å^3
• 极化表面积: 80.9 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: 1.8
• LOG S: -2.87
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5