2-ethyl-7-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase编号: 123466
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c12n(nc(c1c1ccccc1)CC)c(cc(n2)C(=O)O)C
• Canonical SMILES: CCc1nn2c(c1c1ccccc1)nc(cc2C)C(=O)O
• InChI: InChI=1S/C16H15N3O2/c1-3-12-14(11-7-5-4-6-8-11)15-17-13(16(20)21)9-10(2)19(15)18-12/h4-9H,3H2,1-2H3,(H,20,21)
• InChIKey: ZOZZOMATGWSOEX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217819
• PubChem CID: 39353415

理论计算性质

• Acid pKa: 3.3454235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2176819
• LogD (pH = 7.4): -0.045164336
• Log P: 3.1985517
• 摩尔折射率: 90.1621 cm^3
• 极化性: 31.03905 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