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

• ChemBase编号: 866282
• 分子式: C13H11N5O3
• 平均质量: 285.25814
• 单一同位素质量: 285.08618924
• SMILES: c1(n(c(=O)[nH]n1)c1ccc(C(=O)O)cc1)c1nn(cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(n[nH]c1=O)c1ccn(n1)C
• InChI: InChI=1S/C13H11N5O3/c1-17-7-6-10(16-17)11-14-15-13(21)18(11)9-4-2-8(3-5-9)12(19)20/h2-7H,1H3,(H,15,21)(H,19,20)
• InChIKey: LXBBHKIEVRMDFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0252743
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16182886
• LogD (pH = 7.4): -1.5037279
• Log P: 1.6472439
• 摩尔折射率: 84.298 cm^3
• 极化性: 26.928621 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.73
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 3