7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 122176
• 分子式: C15H13N3O4
• 平均质量: 299.28142
• 单一同位素质量: 299.09060591
• SMILES: n12nc(cc1nccc2c1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1OC)c1ccnc2n1nc(c2)C(=O)O
• InChI: InChI=1S/C15H13N3O4/c1-21-12-4-3-9(7-13(12)22-2)11-5-6-16-14-8-10(15(19)20)17-18(11)14/h3-8H,1-2H3,(H,19,20)
• InChIKey: XHJFJCDSODRMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• PubChem SID: 162216529
• PubChem CID: 7144598

理论计算性质

• Acid pKa: 3.133508
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39148542
• LogD (pH = 7.4): -1.5081817
• Log P: 1.9482898
• 摩尔折射率: 88.5979 cm^3
• 极化性: 30.719221 Å^3
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true