5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 35033
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12n(c(c(c(n2)C)Cc2c(C)cccc2)C)ncc1C(=O)O
• Canonical SMILES: Cc1nc2c(cnn2c(c1Cc1ccccc1C)C)C(=O)O
• InChI: InChI=1S/C17H17N3O2/c1-10-6-4-5-7-13(10)8-14-11(2)19-16-15(17(21)22)9-18-20(16)12(14)3/h4-7,9H,8H2,1-3H3,(H,21,22)
• InChIKey: UOFDVGIFEPSYOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 5,7-Dimethyl-6-(2-methylbenzyl)pyrazolo-[1,5-a]pyrimidine-3-carboxylic acid

登记号

• MDL号: MFCD03019705
• PubChem SID: 160998340
• PubChem CID: 16001518

理论计算性质

• Acid pKa: 3.4706995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2249031
• LogD (pH = 7.4): -0.13780726
• Log P: 3.2467024
• 摩尔折射率: 95.5494 cm^3
• 极化性: 31.376875 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

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false