[2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl]methanol

• ChemBase编号: 254292
• 分子式: C9H12F3N3O
• 平均质量: 235.2062896
• 单一同位素质量: 235.09324668
• SMILES: n12c(c(c(n1)C)CO)NCCC2C(F)(F)F
• Canonical SMILES: OCc1c(C)nn2c1NCCC2C(F)(F)F
• InChI: InChI=1S/C9H12F3N3O/c1-5-6(4-16)8-13-3-2-7(9(10,11)12)15(8)14-5/h7,13,16H,2-4H2,1H3
• InChIKey: WVXHHXKKFQKPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl]methanol
• IUPAC传统名: [2-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl]methanol
• 别名: [2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanol

登记号

• MDL号: MFCD09802128
• PubChem SID: 164310202
• PubChem CID: 42942774

理论计算性质

• Acid pKa: 14.555823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2207486
• LogD (pH = 7.4): 0.23036943
• Log P: 0.23049352
• 摩尔折射率: 63.8326 cm^3
• 极化性: 18.600826 Å^3
• 极化表面积: 50.08 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): 2.08

产品相关信息

• 纯度: 95%