ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase编号: 253048
• 分子式: C11H12F3N3O3
• 平均质量: 291.2264896
• 单一同位素质量: 291.08307592
• SMILES: C1(n2c(cc(n2)C)NC=C1C(=O)OCC)(C(F)(F)F)O
• Canonical SMILES: CCOC(=O)C1=CNc2n(C1(O)C(F)(F)F)nc(c2)C
• InChI: InChI=1S/C11H12F3N3O3/c1-3-20-9(18)7-5-15-8-4-6(2)16-17(8)10(7,19)11(12,13)14/h4-5,15,19H,3H2,1-2H3
• InChIKey: OPQPIMKCRKQHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
• 别名: ethyl 7-hydroxy-2-methyl-7-(trifluoromethyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD08691318
• PubChem SID: 164308958
• PubChem CID: 16227586

理论计算性质

• Acid pKa: 8.168019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2180402
• LogD (pH = 7.4): 1.1515714
• Log P: 1.219929
• 摩尔折射率: 73.9836 cm^3
• 极化性: 22.988338 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.598

产品相关信息

• 纯度: 95%