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

• ChemBase编号: 706037
• 分子式: C16H13N3O4
• 平均质量: 311.29212
• 单一同位素质量: 311.09060591
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)c1ccc(C(=O)O)cc1
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H13N3O4/c20-13-7-1-10(2-8-13)9-14-17-18-16(23)19(14)12-5-3-11(4-6-12)15(21)22/h1-8,20H,9H2,(H,18,23)(H,21,22)
• InChIKey: LOQINAGBSZTUBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0383472
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0373611
• LogD (pH = 7.4): -0.63231206
• Log P: 2.5101335
• 摩尔折射率: 81.7989 cm^3
• 极化性: 30.753576 Å^3
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.44
• LOG S: -2.97
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4