2-{2,5-dimethyl-7-oxo-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid

• ChemBase编号: 124669
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: n12c(c(c(n1)C)c1ccccc1)[nH]c(c(c2=O)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)[nH]c2n(c1=O)nc(c2c1ccccc1)C
• InChI: InChI=1S/C16H15N3O3/c1-9-12(8-13(20)21)16(22)19-15(17-9)14(10(2)18-19)11-6-4-3-5-7-11/h3-7,17H,8H2,1-2H3,(H,20,21)
• InChIKey: FMMQLXYTDXRGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dimethyl-7-oxo-3-phenyl-4H,7H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• IUPAC传统名: {2,5-dimethyl-7-oxo-3-phenyl-4H-pyrazolo[1,5-a]pyrimidin-6-yl}acetic acid
• 别名: 2-(2,5-dimethyl-7-oxo-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)acetic acid

登记号

• PubChem SID: 162219022
• PubChem CID: 51052052

理论计算性质

• Acid pKa: 3.9943776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09114721
• LogD (pH = 7.4): -1.5561224
• Log P: 1.6061121
• 摩尔折射率: 82.9972 cm^3
• 极化性: 31.626091 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true