4-{[1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]oxy}benzaldehyde

• ChemBase编号: 96778
• 分子式: C16H12F3N3O2
• 平均质量: 335.2805896
• 单一同位素质量: 335.0881613
• SMILES: n1c(cc(c2c1n(nc2C)C)C(F)(F)F)Oc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Oc1cc(c2c(n1)n(C)nc2C)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3O2/c1-9-14-12(16(17,18)19)7-13(20-15(14)22(2)21-9)24-11-5-3-10(8-23)4-6-11/h3-8H,1-2H3
• InChIKey: UZCZKLCHKADPFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]oxy}benzaldehyde
• IUPAC传统名: 4-{[1,3-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]oxy}benzaldehyde
• 别名: 4-{[1,3-Dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl]oxy}benzaldehyde

登记号

• MDL号: MFCD09998164
• PubChem SID: 162083427
• PubChem CID: 26985643

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.386137
• LogD (pH = 7.4): 3.3862379
• Log P: 3.386239
• 摩尔折射率: 92.7883 cm^3
• 极化性: 29.954044 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant