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

• ChemBase编号: 420846
• 分子式: C15H17ClN4O2S
• 平均质量: 352.83908
• 单一同位素质量: 352.07607448
• SMILES: n1(c(nnc1SCC(=O)O)C1CNCCC1)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)Cl)C1CCCNC1
• InChI: InChI=1S/C15H17ClN4O2S/c16-11-4-1-5-12(7-11)20-14(10-3-2-6-17-8-10)18-19-15(20)23-9-13(21)22/h1,4-5,7,10,17H,2-3,6,8-9H2,(H,21,22)
• InChIKey: ZSQSFUCFPXTEEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.574826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23398976
• LogD (pH = 7.4): -0.23236547
• Log P: -0.23087287
• 摩尔折射率: 102.2101 cm^3
• 极化性: 35.627434 Å^3
• 极化表面积: 80.04 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: 2
• Log P: -0.77
• LOG S: -3.19
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5