3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase编号: 122010
• 分子式: C16H14ClN3O4
• 平均质量: 347.75306
• 单一同位素质量: 347.06728362
• SMILES: n12c(c(c(n1)C)c1ccc(cc1)Cl)[nH]c(c(c2=O)CCO)C(=O)O
• Canonical SMILES: OCCc1c([nH]c2n(c1=O)nc(c2c1ccc(cc1)Cl)C)C(=O)O
• InChI: InChI=1S/C16H14ClN3O4/c1-8-12(9-2-4-10(17)5-3-9)14-18-13(16(23)24)11(6-7-21)15(22)20(14)19-8/h2-5,18,21H,6-7H2,1H3,(H,23,24)
• InChIKey: BAADDTCNTNMAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC传统名: 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• 别名: 3-(4-chlorophenyl)-6-(2-hydroxyethyl)-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162216363
• PubChem CID: 7061936

理论计算性质

• Acid pKa: 3.2799118
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6826284
• LogD (pH = 7.4): -1.9111469
• Log P: 1.5192738
• 摩尔折射率: 89.5515 cm^3
• 极化性: 34.172276 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true