5-ethyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 16601
• 分子式: C10H12F3N3O2
• 平均质量: 263.2163896
• 单一同位素质量: 263.0881613
• SMILES: n12c(c(cn2)C(=O)O)NC(CC1C(F)(F)F)CC
• Canonical SMILES: CCC1CC(n2c(N1)c(cn2)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C10H12F3N3O2/c1-2-5-3-7(10(11,12)13)16-8(15-5)6(4-14-16)9(17)18/h4-5,7,15H,2-3H2,1H3,(H,17,18)
• InChIKey: LIDGVFDRTAXEDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 5-ethyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 5-Ethyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

登记号

• MDL号: MFCD07186319
• PubChem SID: 160979908
• PubChem CID: 5767465

理论计算性质

• Acid pKa: 4.0643888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63570476
• LogD (pH = 7.4): -1.0258273
• Log P: 2.1131535
• 摩尔折射率: 68.6242 cm^3
• 极化性: 20.49815 Å^3
• 极化表面积: 67.15 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