1,3-dimethyl-4-(trifluoromethyl)-1H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 42839
• 分子式: C9H8F3N3O
• 平均质量: 231.1745296
• 单一同位素质量: 231.06194655
• SMILES: [nH]1c(=O)cc(c2c1n(nc2C)C)C(F)(F)F
• Canonical SMILES: O=c1cc(c2c([nH]1)n(C)nc2C)C(F)(F)F
• InChI: InChI=1S/C9H8F3N3O/c1-4-7-5(9(10,11)12)3-6(16)13-8(7)15(2)14-4/h3H,1-2H3,(H,13,16)
• InChIKey: KZACOJWFPMIYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-(trifluoromethyl)-1H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1,3-dimethyl-4-(trifluoromethyl)-7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1,7-Dihydro-1,3-dimethyl-4-(trifluoromethyl)-6H-pyrazolo[3,4-b]pyridin-6-one; 1,3-Dimethyl-4-(trifluoromethyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

登记号

• MDL号: MFCD06195730
• PubChem SID: 162047602
• PubChem CID: 615805

理论计算性质

• Acid pKa: 13.093191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9094842
• LogD (pH = 7.4): 0.90948445
• Log P: 0.9094853
• 摩尔折射率: 63.2419 cm^3
• 极化性: 17.881859 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 235 - 237 °C; 235-237°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%