ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

• ChemBase编号: 40122
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: n12c(c(c(n2)C)c2cc(ccc2)C(F)(F)F)ncc(c1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2n(c1N)nc(c2c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H15F3N4O2/c1-3-26-16(25)12-8-22-15-13(9(2)23-24(15)14(12)21)10-5-4-6-11(7-10)17(18,19)20/h4-8H,3,21H2,1-2H3
• InChIKey: RVQVZEKEGZIUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
• IUPAC传统名: ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate
• 别名: Ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)-phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate; Ethyl 7-amino-2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylate

登记号

• CAS号: 886762-57-8
• MDL号: MFCD06200917
• PubChem SID: 162044885
• PubChem CID: 2782982

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5798812
• LogD (pH = 7.4): 3.5800643
• Log P: 3.5800667
• 摩尔折射率: 100.2026 cm^3
• 极化性: 33.57707 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 179 - 181 °C; 179-181°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%