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

• ChemBase编号: 460724
• 分子式: C16H13N3O4
• 平均质量: 311.29212
• 单一同位素质量: 311.09060591
• SMILES: c1(n(c(=O)[nH]n1)c1ccc(C(=O)O)cc1)C(c1ccccc1)O
• Canonical SMILES: OC(c1n[nH]c(=O)n1c1ccc(cc1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H13N3O4/c20-13(10-4-2-1-3-5-10)14-17-18-16(23)19(14)12-8-6-11(7-9-12)15(21)22/h1-9,13,20H,(H,18,23)(H,21,22)
• InChIKey: BYNUWELFGZZDDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.031328
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6188093
• LogD (pH = 7.4): -1.0664494
• Log P: 2.0985403
• 摩尔折射率: 81.1562 cm^3
• 极化性: 30.764576 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: 1.58
• LOG S: -2.82
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4