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

• ChemBase编号: 772134
• 分子式: C16H14N4O3S
• 平均质量: 342.37236
• 单一同位素质量: 342.07866133
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccc(cc1)O)c1cnccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H14N4O3S/c21-13-5-3-11(4-6-13)8-14-18-19-16(24-10-15(22)23)20(14)12-2-1-7-17-9-12/h1-7,9,21H,8,10H2,(H,22,23)
• InChIKey: XIIGCZVTYZAJJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5141969
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0956434
• LogD (pH = 7.4): -1.4421253
• Log P: 0.61243516
• 摩尔折射率: 101.6736 cm^3
• 极化性: 34.886597 Å^3
• 极化表面积: 101.13 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.07
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6