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

• ChemBase编号: 38023
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: n12c(cc(n1)C(=O)OCC)NC(CC2C(F)(F)F)C
• Canonical SMILES: CCOC(=O)c1nn2c(c1)NC(CC2C(F)(F)F)C
• InChI: InChI=1S/C11H14F3N3O2/c1-3-19-10(18)7-5-9-15-6(2)4-8(11(12,13)14)17(9)16-7/h5-6,8,15H,3-4H2,1-2H3
• InChIKey: HZLDCQZUHQQYNN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04967333
• PubChem SID: 161001330
• PubChem CID: 5740505

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.829178
• LogD (pH = 7.4): 1.8291833
• Log P: 1.8291833
• 摩尔折射率: 73.2459 cm^3
• 极化性: 22.50578 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 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