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

• ChemBase编号: 122667
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12n(nc(c1c1ccccc1)CC)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: CCc1nn2c(c1c1ccccc1)nc(c(c2C)CCC(=O)O)C
• InChI: InChI=1S/C19H21N3O2/c1-4-16-18(14-8-6-5-7-9-14)19-20-12(2)15(10-11-17(23)24)13(3)22(19)21-16/h5-9H,4,10-11H2,1-3H3,(H,23,24)
• InChIKey: JRSHHNNBGIRMQF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217020
• PubChem CID: 17571621

理论计算性质

• Acid pKa: 4.1198196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1443439
• LogD (pH = 7.4): 0.4550175
• Log P: 3.5453525
• 摩尔折射率: 103.778 cm^3
• 极化性: 36.50338 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true