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

• ChemBase编号: 38028
• 分子式: C13H13F2N3O2
• 平均质量: 281.2580264
• 单一同位素质量: 281.09758311
• SMILES: c12n(c(cc(n2)C2CC2)C(F)F)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1nc(cc2C(F)F)C1CC1
• InChI: InChI=1S/C13H13F2N3O2/c1-2-20-13(19)8-6-16-18-10(11(14)15)5-9(7-3-4-7)17-12(8)18/h5-7,11H,2-4H2,1H3
• InChIKey: FVPTYCMINNLCBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03468748
• PubChem SID: 161001335
• PubChem CID: 843507

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.233511
• LogD (pH = 7.4): 2.233513
• Log P: 2.233513
• 摩尔折射率: 77.4997 cm^3
• 极化性: 24.835571 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