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

• ChemBase编号: 328227
• 分子式: C14H10ClN5O2S
• 平均质量: 347.7795
• 单一同位素质量: 347.02437327
• SMILES: n1(c(nnc1SCC(=O)O)c1nccnc1)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)Cl)c1nccnc1
• InChI: InChI=1S/C14H10ClN5O2S/c15-9-2-1-3-10(6-9)20-13(11-7-16-4-5-17-11)18-19-14(20)23-8-12(21)22/h1-7H,8H2,(H,21,22)
• InChIKey: URTPONGIQOENTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5554602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.104349546
• LogD (pH = 7.4): -1.5238234
• Log P: 1.8343956
• 摩尔折射率: 107.9076 cm^3
• 极化性: 34.203266 Å^3
• 极化表面积: 93.79 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.46
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5