ethyl 2-methyl-7-oxo-1H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase编号: 88444
• 分子式: C10H11N3O3
• 平均质量: 221.21264
• 单一同位素质量: 221.08004123
• SMILES: n12c(=O)c(cnc1cc([nH]2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1=O)[nH]c(c2)C
• InChI: InChI=1S/C10H11N3O3/c1-3-16-10(15)7-5-11-8-4-6(2)12-13(8)9(7)14/h4-5,12H,3H2,1-2H3
• InChIKey: NFRGFILWUWNCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-7-oxo-1H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• 别名: 3-Ethyl 2-methyl-1H-pyrazolo[1,5-a]-pyrimidin-7-one-6-carboxylate

登记号

• MDL号: MFCD06796381
• PubChem SID: 162075400
• PubChem CID: 2736451

理论计算性质

• Acid pKa: 6.962355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22589348
• LogD (pH = 7.4): -0.26735792
• Log P: 0.23972605
• 摩尔折射率: 67.9365 cm^3
• 极化性: 21.133087 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true