ethyl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 38015
• 分子式: C17H15F2N3O2
• 平均质量: 331.3167064
• 单一同位素质量: 331.11323318
• SMILES: c12n(c(cc(n2)c2ccc(cc2)C)C(F)F)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(cc2C(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C17H15F2N3O2/c1-3-24-17(23)12-9-20-22-14(15(18)19)8-13(21-16(12)22)11-6-4-10(2)5-7-11/h4-9,15H,3H2,1-2H3
• InChIKey: IIGATCWUWDOLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: Ethyl 7-(difluoromethyl)-5-(4-methylphenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylate

登记号

• MDL号: MFCD03074470
• PubChem SID: 161001322
• PubChem CID: 1258937

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.868842
• LogD (pH = 7.4): 3.8688438
• Log P: 3.8688438
• 摩尔折射率: 95.3144 cm^3
• 极化性: 32.635574 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 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