4-methyl-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 253340
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: S(=O)(=O)(Oc1nc2n(ncc2c(c1)C)CC(C)C)c1ccc(cc1)C
• Canonical SMILES: CC(Cn1ncc2c1nc(cc2C)OS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H21N3O3S/c1-12(2)11-21-18-16(10-19-21)14(4)9-17(20-18)24-25(22,23)15-7-5-13(3)6-8-15/h5-10,12H,11H2,1-4H3
• InChIKey: HRCJNECMGQKSRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 4-methyl-1-(2-methylpropyl)pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• 别名: 1-isobutyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate

登记号

• MDL号: MFCD09040455
• PubChem SID: 164309250
• PubChem CID: 16227764

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.65219
• LogD (pH = 7.4): 4.6522026
• Log P: 4.6522026
• 摩尔折射率: 108.1073 cm^3
• 极化性: 38.297153 Å^3
• 极化表面积: 74.08 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

• 疏水性(logP): 4.745

产品相关信息

• 纯度: 95%