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

• ChemBase编号: 737105
• 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)Cc1cnccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-12-4-6-14(7-5-12)21-15(9-13-3-2-8-18-10-13)19-20-17(21)24-11-16(22)23/h2-8,10H,9,11H2,1H3,(H,22,23)
• InChIKey: YQTHCCTZOHBVFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5920641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9713447
• LogD (pH = 7.4): -0.5693738
• Log P: 1.4364746
• 摩尔折射率: 104.7339 cm^3
• 极化性: 36.020493 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

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