7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 306452
• 分子式: C8H7N3O3
• 平均质量: 193.15948
• 单一同位素质量: 193.0487411
• SMILES: c12n(c(cc(n2)C)O)ncc1C(=O)O
• Canonical SMILES: Cc1cc(O)n2c(n1)c(cn2)C(=O)O
• InChI: InChI=1S/C8H7N3O3/c1-4-2-6(12)11-7(10-4)5(3-9-11)8(13)14/h2-3,12H,1H3,(H,13,14)
• InChIKey: BKWFHANLTXQVMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

登记号

• CAS号: 90004-30-1
• MDL号: MFCD03450740

理论计算性质

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7986245
• LogD (pH = 7.4): -3.185056
• Log P: 0.22765139
• 摩尔折射率: 56.8555 cm^3
• 极化性: 17.248486 Å^3
• 极化表面积: 87.72 Å^2