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

• ChemBase编号: 55901
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c12n(C(C(F)(F)F)CC(N2)c2ccc(cc2)OC)ncc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c1ccc(cc1)OC
• InChI: InChI=1S/C17H18F3N3O3/c1-3-26-16(24)12-9-21-23-14(17(18,19)20)8-13(22-15(12)23)10-4-6-11(25-2)7-5-10/h4-7,9,13-14,22H,3,8H2,1-2H3
• InChIKey: MKQIQKSGFKJFHM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04049064
• PubChem SID: 162060664
• PubChem CID: 6093907

理论计算性质

• Acid pKa: 19.586382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5031705
• LogD (pH = 7.4): 3.503325
• Log P: 3.503327
• 摩尔折射率: 99.9451 cm^3
• 极化性: 32.609116 Å^3
• 极化表面积: 65.38 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