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

• ChemBase编号: 124665
• 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)C)c(cc(n2)C(=O)O)C
• Canonical SMILES: CC(c1nn2c(c1c1ccccc1)nc(cc2C)C(=O)O)C
• InChI: InChI=1S/C17H17N3O2/c1-10(2)15-14(12-7-5-4-6-8-12)16-18-13(17(21)22)9-11(3)20(16)19-15/h4-10H,1-3H3,(H,21,22)
• InChIKey: ZIBLNAHDINAPPW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162219018
• PubChem CID: 51052051

理论计算性质

• Acid pKa: 3.3412337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7603292
• LogD (pH = 7.4): 0.4977369
• Log P: 3.7707253
• 摩尔折射率: 94.7366 cm^3
• 极化性: 32.881954 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