1-(cyclohexylmethyl)-4-(4-methanesulfonylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 547097
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c12c(C(CC(=O)N2)c2ccc(S(=O)(=O)C)cc2)cnn1CC1CCCCC1
• Canonical SMILES: O=C1CC(c2ccc(cc2)S(=O)(=O)C)c2c(N1)n(CC1CCCCC1)nc2
• InChI: InChI=1S/C20H25N3O3S/c1-27(25,26)16-9-7-15(8-10-16)17-11-19(24)22-20-18(17)12-21-23(20)13-14-5-3-2-4-6-14/h7-10,12,14,17H,2-6,11,13H2,1H3,(H,22,24)
• InChIKey: XUJLHSLJACZPHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-(4-methanesulfonylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-(cyclohexylmethyl)-4-(4-methanesulfonylphenyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(cyclohexylmethyl)-4-[4-(methylsulfonyl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.260833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4091334
• LogD (pH = 7.4): 2.4091835
• Log P: 2.4091847
• 摩尔折射率: 116.7348 cm^3
• 极化性: 40.79525 Å^3
• 极化表面积: 81.06 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.06
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 4