1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 462295
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c12c(C(c3sc(C#CC(O)(C)C)cc3)CC(=O)N2)cnn1C1CCCCC1
• Canonical SMILES: O=C1CC(c2ccc(s2)C#CC(O)(C)C)c2c(N1)n(nc2)C1CCCCC1
• InChI: InChI=1S/C21H25N3O2S/c1-21(2,26)11-10-15-8-9-18(27-15)16-12-19(25)23-20-17(16)13-22-24(20)14-6-4-3-5-7-14/h8-9,13-14,16,26H,3-7,12H2,1-2H3,(H,23,25)
• InChIKey: OGCXQAMYCSSHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclohexyl-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.090609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7027826
• LogD (pH = 7.4): 3.702829
• Log P: 3.7028303
• 摩尔折射率: 116.2562 cm^3
• 极化性: 40.356785 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.19
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4