7-(chloromethyl)-5-hydroxypyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 122196
• 分子式: C8H6ClN3O3
• 平均质量: 227.60454
• 单一同位素质量: 227.00976875
• SMILES: c12n(nc(c1)C(=O)O)c(cc(n2)O)CCl
• Canonical SMILES: ClCc1cc(O)nc2n1nc(c2)C(=O)O
• InChI: InChI=1S/C8H6ClN3O3/c9-3-4-1-7(13)10-6-2-5(8(14)15)11-12(4)6/h1-2H,3H2,(H,10,13)(H,14,15)
• InChIKey: WJXYANQIRGFTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(chloromethyl)-5-hydroxypyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 7-(chloromethyl)-5-hydroxypyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 7-(chloromethyl)-5-hydroxypyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• PubChem SID: 162216549
• PubChem CID: 7018659

理论计算性质

• Acid pKa: 3.13237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8462777
• LogD (pH = 7.4): -1.9643755
• Log P: 1.4945413
• 摩尔折射率: 62.6966 cm^3
• 极化性: 19.244316 Å^3
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true