ethyl 7-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase编号: 40112
• 分子式: C17H14F3N3O3
• 平均质量: 365.3065696
• 单一同位素质量: 365.09872598
• SMILES: n12c(c(c(n2)C)c2cc(ccc2)C(F)(F)F)ncc(c1O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1O)nc(c2c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H14F3N3O3/c1-3-26-16(25)12-8-21-14-13(9(2)22-23(14)15(12)24)10-5-4-6-11(7-10)17(18,19)20/h4-8,24H,3H2,1-2H3
• InChIKey: VDDWSYXJBUGMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 7-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
• 别名: Ethyl 7-hydroxy-2-methyl-3-[3-(trifluoromethyl)-phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate; Ethyl 7-hydroxy-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

登记号

• CAS号: 852690-95-0
• MDL号: MFCD03791151
• PubChem SID: 162044875
• PubChem CID: 2782979

理论计算性质

• Acid pKa: 8.358363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.10475
• LogD (pH = 7.4): 4.0610514
• Log P: 4.1054273
• 摩尔折射率: 97.4831 cm^3
• 极化性: 33.088615 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 273 - 275 °C; 273-275°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%