tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate

• ChemBase编号: 291755
• 分子式: C12H16F3N3O2
• 平均质量: 291.2695496
• 单一同位素质量: 291.11946143
• SMILES: O=C(N1CCc2c([nH]nc2C(F)(F)F)C1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]nc2C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C12H16F3N3O2/c1-11(2,3)20-10(19)18-5-4-7-8(6-18)16-17-9(7)12(13,14)15/h4-6H2,1-3H3,(H,16,17)
• InChIKey: XMKZXGSZQPUXKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate
• IUPAC传统名: tert-butyl 3-(trifluoromethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate
• 别名: tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate

登记号

• CAS号: 733757-89-6
• PubChem SID: 180677286
• PubChem CID: 50992799

理论计算性质

• Acid pKa: 12.86053
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.342559
• LogD (pH = 7.4): 2.3425586
• Log P: 2.34256
• 摩尔折射率: 66.7773 cm^3
• 极化性: 24.367735 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%