7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 283843
• 分子式: C8H8F3N3O2
• 平均质量: 235.1632296
• 单一同位素质量: 235.05686117
• SMILES: n12nc(cc1NCCC2C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)NCCC2C(F)(F)F
• InChI: InChI=1S/C8H8F3N3O2/c9-8(10,11)5-1-2-12-6-3-4(7(15)16)13-14(5)6/h3,5,12H,1-2H2,(H,15,16)
• InChIKey: YLBIZNHNPLOPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

登记号

• MDL号: MFCD04969254
• PubChem SID: 180669374
• PubChem CID: 19620201

理论计算性质

• Acid pKa: 3.916705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68305504
• LogD (pH = 7.4): -2.296762
• Log P: 0.9099063
• 摩尔折射率: 59.3094 cm^3
• 极化性: 16.962446 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.302

产品相关信息

• 纯度: 95%