1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 280108
• 分子式: C16H14F3N3O3S
• 平均质量: 385.3608696
• 单一同位素质量: 385.07079698
• SMILES: c12c(c(C(F)(F)F)cc(n2)OS(=O)(=O)c2ccc(cc2)C)c(nn1C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1nc2n(C)nc(c2c(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H14F3N3O3S/c1-9-4-6-11(7-5-9)26(23,24)25-13-8-12(16(17,18)19)14-10(2)21-22(3)15(14)20-13/h4-8H,1-3H3
• InChIKey: ANRWZXIPRJFUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 1,3-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• 别名: 1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate

登记号

• MDL号: MFCD03476800
• PubChem SID: 180665639
• PubChem CID: 2088730

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9036083
• LogD (pH = 7.4): 3.9036958
• Log P: 3.9036968
• 摩尔折射率: 99.8871 cm^3
• 极化性: 33.975964 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.744

产品相关信息

• 纯度: 95%