3-{5-methyl-2,7-dioxo-1H,2H,4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase编号: 124178
• 分子式: C10H11N3O4
• 平均质量: 237.21204
• 单一同位素质量: 237.07495585
• SMILES: n12c([nH]c(c(c1=O)CCC(=O)O)C)cc(=O)[nH]2
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c2n(c1=O)[nH]c(=O)c2
• InChI: InChI=1S/C10H11N3O4/c1-5-6(2-3-9(15)16)10(17)13-7(11-5)4-8(14)12-13/h4,11H,2-3H2,1H3,(H,12,14)(H,15,16)
• InChIKey: ZYOAGGOMPQTXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methyl-2,7-dioxo-1H,2H,4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC传统名: 3-{5-methyl-2,7-dioxo-1H,4H-pyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• 别名: 3-(5-methyl-2,7-dioxo-1,2,4,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid

登记号

• PubChem SID: 162218531
• PubChem CID: 49651984

理论计算性质

• Acid pKa: 4.120258
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1006594
• LogD (pH = 7.4): -3.8381033
• Log P: -0.70564485
• 摩尔折射率: 67.7109 cm^3
• 极化性: 21.455616 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true