1-cyclopentyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 253345
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c12n(ncc1c(cc(n2)OS(=O)(=O)c1ccc(cc1)C)C)C1CCCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1cc(C)c2c(n1)n(nc2)C1CCCC1
• InChI: InChI=1S/C19H21N3O3S/c1-13-7-9-16(10-8-13)26(23,24)25-18-11-14(2)17-12-20-22(19(17)21-18)15-5-3-4-6-15/h7-12,15H,3-6H2,1-2H3
• InChIKey: SYRURJRNCVMQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 1-cyclopentyl-4-methylpyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• 别名: 1-cyclopentyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 4-methylbenzenesulfonate

登记号

• MDL号: MFCD09040458
• PubChem SID: 164309255
• PubChem CID: 16227768

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7625895
• LogD (pH = 7.4): 4.7626014
• Log P: 4.7626014
• 摩尔折射率: 110.7763 cm^3
• 极化性: 39.411564 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): 4.76

产品相关信息

• 纯度: 95%