ethyl 7-(difluoromethyl)-5-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 38057
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c12n(C(CC(N2)c2ccccc2)C(F)F)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)F)c1ccccc1
• InChI: InChI=1S/C16H17F2N3O2/c1-2-23-16(22)11-9-19-21-13(14(17)18)8-12(20-15(11)21)10-6-4-3-5-7-10/h3-7,9,12-14,20H,2,8H2,1H3
• InChIKey: HZUMEWYPZWQXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-(difluoromethyl)-5-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 7-(difluoromethyl)-5-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: Ethyl 7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

登记号

• MDL号: MFCD02253802
• PubChem SID: 161001364
• PubChem CID: 5741884

理论计算性质

• Acid pKa: 19.670115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1720698
• LogD (pH = 7.4): 3.1722357
• Log P: 3.1722376
• 摩尔折射率: 92.5922 cm^3
• 极化性: 30.209064 Å^3
• 极化表面积: 56.15 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