2-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase编号: 121326
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c12n(nc(c1c1ccccc1)C)c(cc(n2)C(=O)O)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc2n1nc(c2c1ccccc1)C)C(=O)O)C
• InChI: InChI=1S/C18H19N3O2/c1-11(2)9-14-10-15(18(22)23)19-17-16(12(3)20-21(14)17)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3,(H,22,23)
• InChIKey: KCSGKNISOMJICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC传统名: 2-methyl-7-(2-methylpropyl)-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
• 别名: 7-isobutyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162215679
• PubChem CID: 71308106

理论计算性质

• Acid pKa: 3.346999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7686402
• LogD (pH = 7.4): 0.5078064
• Log P: 3.7303135
• 摩尔折射率: 99.2088 cm^3
• 极化性: 34.72543 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