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

• ChemBase编号: 255853
• 分子式: C10H10KN3O3
• 平均质量: 259.303
• 单一同位素质量: 259.03592288
• SMILES: c12n(c(=O)cc(n1CC(=O)[O-])C)nc(c2)C.[K+]
• Canonical SMILES: [O-]C(=O)Cn1c(C)cc(=O)n2c1cc(n2)C.[K+]
• InChI: InChI=1S/C10H11N3O3.K/c1-6-3-8-12(5-10(15)16)7(2)4-9(14)13(8)11-6;/h3-4H,5H2,1-2H3,(H,15,16);/q;+1/p-1
• InChIKey: XQWDXOZMFXQWMS-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-{2,5-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetate
• IUPAC传统名: potassium 2-{2,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-4-yl}acetate
• 别名: potassium 2-{2,5-dimethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-4-yl}acetate

登记号

• MDL号: MFCD09040796
• PubChem SID: 164311763
• PubChem CID: 23664098

理论计算性质

• Acid pKa: 3.6916974
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0539036
• LogD (pH = 7.4): -3.5558746
• Log P: -0.24707487
• 摩尔折射率: 68.394 cm^3
• 极化性: 20.673813 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -3.428

产品相关信息

• 纯度: 95%