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

• ChemBase编号: 55898
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2ccc(cc2)C(C)C)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C19H22F3N3O2/c1-4-27-18(26)14-10-23-25-16(19(20,21)22)9-15(24-17(14)25)13-7-5-12(6-8-13)11(2)3/h5-8,10-11,15-16,24H,4,9H2,1-3H3
• InChIKey: YTHKWYQPULVTLD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04967335
• PubChem SID: 162060661
• PubChem CID: 5740508

理论计算性质

• Acid pKa: 19.586573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.905851
• LogD (pH = 7.4): 4.9060054
• Log P: 4.9060073
• 摩尔折射率: 107.6727 cm^3
• 极化性: 35.419495 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 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