4-{3-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid

• ChemBase编号: 652182
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)OC)c1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H15N3O4/c1-24-14-8-2-11(3-9-14)10-15-18-19-17(23)20(15)13-6-4-12(5-7-13)16(21)22/h2-9H,10H2,1H3,(H,19,23)(H,21,22)
• InChIKey: DAILLGUTUQSSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}benzoic acid
• IUPAC传统名: 4-{3-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl}benzoic acid
• 别名: 4-[3-(4-methoxybenzyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0383487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1832985
• LogD (pH = 7.4): -0.48299217
• Log P: 2.6560276
• 摩尔折射率: 86.2812 cm^3
• 极化性: 32.654564 Å^3
• 极化表面积: 91.23 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: 3.26
• LOG S: -4.35
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 5