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

• ChemBase编号: 124678
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: n12c(c(c(=O)[nH]2)c2ccccc2)[nH]c(c(c1=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c2n(c1=O)[nH]c(=O)c2c1ccccc1
• InChI: InChI=1S/C16H15N3O4/c1-9-11(7-8-12(20)21)16(23)19-14(17-9)13(15(22)18-19)10-5-3-2-4-6-10/h2-6,17H,7-8H2,1H3,(H,18,22)(H,20,21)
• InChIKey: SWEKWCAWVCDZND-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219031
• PubChem CID: 50877101

理论计算性质

• Acid pKa: 3.944216
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6014808
• LogD (pH = 7.4): -2.289373
• Log P: 0.96244293
• 摩尔折射率: 92.163 cm^3
• 极化性: 30.993591 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true