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

• ChemBase编号: 825809
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccncc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C17H16N4O2S/c1-12-2-4-14(5-3-12)21-15(10-13-6-8-18-9-7-13)19-20-17(21)24-11-16(22)23/h2-9H,10-11H2,1H3,(H,22,23)
• InChIKey: UTEHHEDLKAFAEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.76
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.7935072
• LogD (pH = 7.4): -0.7336221
• Log P: 1.5387603
• 摩尔折射率: 104.7339 cm^3
• 极化性: 36.019794 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.5652251
• 质子受体: 5