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

• ChemBase编号: 115075
• 分子式: C16H15N3O5
• 平均质量: 329.3074
• 单一同位素质量: 329.1011706
• SMILES: n12c(c(c(n1)C)c1cc(c(cc1)OC)OC)[nH]cc(c2=O)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)nn2c1[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C16H15N3O5/c1-8-13(9-4-5-11(23-2)12(6-9)24-3)14-17-7-10(16(21)22)15(20)19(14)18-8/h4-7,17H,1-3H3,(H,21,22)
• InChIKey: SVIJFGWWXJEWIC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD16652844
• PubChem SID: 162101307
• PubChem CID: 45496373

理论计算性质

• Acid pKa: 3.337543
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9911085
• LogD (pH = 7.4): -2.26187
• Log P: 1.1560626
• 摩尔折射率: 85.5553 cm^3
• 极化性: 33.024685 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.38074

产品相关信息

• 纯度: 95+%