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

• ChemBase编号: 124671
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c12n([nH]c(=O)c1c1ccccc1)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)[nH]c(=O)c2c1ccccc1
• InChI: InChI=1S/C17H17N3O3/c1-10-13(8-9-14(21)22)11(2)20-16(18-10)15(17(23)19-20)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: JZPLGOWUGVJWQS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219024
• PubChem CID: 50877097

理论计算性质

• Acid pKa: 3.869481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23611729
• LogD (pH = 7.4): -1.621361
• Log P: -0.10014923
• 摩尔折射率: 95.949 cm^3
• 极化性: 32.307102 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true