3-{7-hydroxy-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase编号: 121292
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n12c(c(c(n2)C)c2ccccc2)nc(c(c1O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1O)nc(c2c1ccccc1)C
• InChI: InChI=1S/C17H17N3O3/c1-10-13(8-9-14(21)22)17(23)20-16(18-10)15(11(2)19-20)12-6-4-3-5-7-12/h3-7,23H,8-9H2,1-2H3,(H,21,22)
• InChIKey: QQKGOIYRGRHVAU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215645
• PubChem CID: 3163255

理论计算性质

• Acid pKa: 3.9223683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8385208
• LogD (pH = 7.4): -0.8587546
• Log P: 2.430981
• 摩尔折射率: 95.2356 cm^3
• 极化性: 33.501778 Å^3
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true