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

• ChemBase编号: 121985
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12n(ncc2c2ccccc2)c(c(c(n1)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)ncc2c1ccccc1
• InChI: InChI=1S/C17H17N3O2/c1-11-14(8-9-16(21)22)12(2)20-17(19-11)15(10-18-20)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,21,22)
• InChIKey: PTCPUFDVDCJDAK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216338
• PubChem CID: 7061863

理论计算性质

• Acid pKa: 4.142161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3388706
• LogD (pH = 7.4): -0.35917684
• Log P: 2.7134464
• 摩尔折射率: 94.5596 cm^3
• 极化性: 32.89714 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true