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

• ChemBase编号: 122663
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n12c(c(c(n1)CC)c1ccccc1)[nH]c(c(c2=O)CCC(=O)O)C
• Canonical SMILES: CCc1nn2c(c1c1ccccc1)[nH]c(c(c2=O)CCC(=O)O)C
• InChI: InChI=1S/C18H19N3O3/c1-3-14-16(12-7-5-4-6-8-12)17-19-11(2)13(9-10-15(22)23)18(24)21(17)20-14/h4-8,19H,3,9-10H2,1-2H3,(H,22,23)
• InChIKey: YKKIPTYJEFKDLB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217016
• PubChem CID: 17571619

理论计算性质

• Acid pKa: 3.9475641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1912493
• LogD (pH = 7.4): -0.43737426
• Log P: 2.7512167
• 摩尔折射率: 92.2251 cm^3
• 极化性: 35.306652 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true