methyl 2-{5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetate

• ChemBase编号: 60955
• 分子式: C9H11N3O3
• 平均质量: 209.20194
• 单一同位素质量: 209.08004123
• SMILES: c12NC(=O)C(Cn1ncc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1Cn2nccc2NC1=O
• InChI: InChI=1S/C9H11N3O3/c1-15-8(13)4-6-5-12-7(2-3-10-12)11-9(6)14/h2-3,6H,4-5H2,1H3,(H,11,14)
• InChIKey: WZBLIJKCDXMWDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{5-oxo-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetate
• IUPAC传统名: methyl 2-{5-oxo-4H,6H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetate
• 别名: methyl 2-(5-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl)acetate; Methyl (5-oxo-4,5,6,7-tetrahydropyrazolo-[1,5-a]pyrimidin-6-yl)acetate

登记号

• MDL号: MFCD11983409
• PubChem SID: 162026696
• PubChem CID: 42647398

理论计算性质

• Acid pKa: 13.409917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52042186
• LogD (pH = 7.4): -0.52034515
• Log P: -0.5203438
• 摩尔折射率: 62.828 cm^3
• 极化性: 19.538485 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false