pyrazolo[1,5-a]pyrimidine-2-carboxylic acid hydrate

• ChemBase编号: 310322
• 分子式: C7H7N3O3
• 平均质量: 181.14878
• 单一同位素质量: 181.0487411
• SMILES: c1(nn2c(c1)nccc2)C(=O)O.O
• Canonical SMILES: OC(=O)c1nn2c(c1)nccc2.O
• InChI: InChI=1S/C7H5N3O2.H2O/c11-7(12)5-4-6-8-2-1-3-10(6)9-5;/h1-4H,(H,11,12);1H2
• InChIKey: FDARJMZYLCCSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pyrazolo[1,5-a]pyrimidine-2-carboxylic acid hydrate
• IUPAC传统名: pyrazolo[1,5-a]pyrimidine-2-carboxylic acid hydrate
• 别名: pyrazolo[1,5-a]pyrimidine-2-carboxylic acid hydrate

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6425942
• LogD (pH = 7.4): -2.7599368
• Log P: 0.6964058
• 摩尔折射率: 50.6578 cm^3
• 极化性: 14.822375 Å^3
• 极化表面积: 67.49 Å^2