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

• ChemBase编号: 352899
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1(c(nnc1SCC(=O)O)C1CCNCC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)C1CCNCC1
• InChI: InChI=1S/C16H20N4O2S/c1-11-2-4-13(5-3-11)20-15(12-6-8-17-9-7-12)18-19-16(20)23-10-14(21)22/h2-5,12,17H,6-10H2,1H3,(H,21,22)
• InChIKey: SEDDAFLNLMTYDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6371436
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4812275
• LogD (pH = 7.4): -0.47745082
• Log P: -0.47688392
• 摩尔折射率: 102.6005 cm^3
• 极化性: 35.492546 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: -1.13
• LOG S: -2.73
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5