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

• ChemBase编号: 55900
• 分子式: C16H15ClF3N3O2
• 平均质量: 373.7574096
• 单一同位素质量: 373.08048908
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2ccc(cc2)Cl)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H15ClF3N3O2/c1-2-25-15(24)11-8-21-23-13(16(18,19)20)7-12(22-14(11)23)9-3-5-10(17)6-4-9/h3-6,8,12-13,22H,2,7H2,1H3
• InChIKey: CDKGELVMHVOXFC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04048251
• PubChem SID: 162060663
• PubChem CID: 6093902

理论计算性质

• Acid pKa: 19.58648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2648864
• LogD (pH = 7.4): 4.265041
• Log P: 4.265043
• 摩尔折射率: 98.2867 cm^3
• 极化性: 32.016605 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