7-methyl-2-oxo-3-phenyl-1H,2H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase编号: 124730
• 分子式: C14H11N3O3
• 平均质量: 269.25544
• 单一同位素质量: 269.08004123
• SMILES: c12n([nH]c(=O)c1c1ccccc1)c(cc(n2)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(C)n2c(n1)c(c1ccccc1)c(=O)[nH]2
• InChI: InChI=1S/C14H11N3O3/c1-8-7-10(14(19)20)15-12-11(13(18)16-17(8)12)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,18)(H,19,20)
• InChIKey: HSXFOFYWWMACRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-oxo-3-phenyl-1H,2H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC传统名: 7-methyl-2-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• 别名: 7-methyl-2-oxo-3-phenyl-1,2-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162219083
• PubChem CID: 51052066

理论计算性质

• Acid pKa: 3.6376126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36363685
• LogD (pH = 7.4): -1.8768759
• Log P: 1.495988
• 摩尔折射率: 82.5194 cm^3
• 极化性: 26.803743 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true