2-methyl-3-phenyl-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase编号: 122012
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12n(nc(c1c1ccccc1)C)c(cc(n2)C(=O)O)C(C)C
• Canonical SMILES: Cc1nn2c(c1c1ccccc1)nc(cc2C(C)C)C(=O)O
• InChI: InChI=1S/C17H17N3O2/c1-10(2)14-9-13(17(21)22)18-16-15(11(3)19-20(14)16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,21,22)
• InChIKey: ZZVCLUOELMYBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-phenyl-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC传统名: 7-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• 别名: 7-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162216365
• PubChem CID: 7061950

理论计算性质

• Acid pKa: 3.345399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4006355
• LogD (pH = 7.4): 0.14086822
• Log P: 3.3634791
• 摩尔折射率: 94.5308 cm^3
• 极化性: 32.88157 Å^3
• 极化表面积: 67.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true