ethyl 5-(thiophen-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 38062
• 分子式: C14H14F3N3O2S
• 平均质量: 345.3400696
• 单一同位素质量: 345.07588236
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2sccc2)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1cccs1
• InChI: InChI=1S/C14H14F3N3O2S/c1-2-22-13(21)8-7-18-20-11(14(15,16)17)6-9(19-12(8)20)10-4-3-5-23-10/h3-5,7,9,11,19H,2,6H2,1H3
• InChIKey: UVQSZHQDXPVLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(thiophen-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 5-(thiophen-2-yl)-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: Ethyl 5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate

登记号

• MDL号: MFCD04967332
• PubChem SID: 161001369
• PubChem CID: 6093945

理论计算性质

• Acid pKa: 18.91799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.573724
• LogD (pH = 7.4): 3.5738776
• Log P: 3.5738795
• 摩尔折射率: 90.3718 cm^3
• 极化性: 28.875252 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