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

• ChemBase编号: 38032
• 分子式: C12H14F5N3O2
• 平均质量: 327.250476
• 单一同位素质量: 327.1006178
• SMILES: n12c(cc(n2)C(=O)OCC)NC(CC1C(C(F)(F)F)(F)F)C
• Canonical SMILES: CCOC(=O)c1nn2c(c1)NC(CC2C(C(F)(F)F)(F)F)C
• InChI: InChI=1S/C12H14F5N3O2/c1-3-22-10(21)7-5-9-18-6(2)4-8(20(9)19-7)11(13,14)12(15,16)17/h5-6,8,18H,3-4H2,1-2H3
• InChIKey: GYLSGLQQOWKZHD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04967336
• PubChem SID: 161001339
• PubChem CID: 5741775

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5298202
• LogD (pH = 7.4): 2.529826
• Log P: 2.5298262
• 摩尔折射率: 77.9139 cm^3
• 极化性: 24.163786 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