4-[2-(furan-2-yl)phenyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 342756
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(C(c3c(c4occc4)cccc3)CC(=O)N2)cnn1CC(C)C
• Canonical SMILES: CC(Cn1ncc2c1NC(=O)CC2c1ccccc1c1ccco1)C
• InChI: InChI=1S/C20H21N3O2/c1-13(2)12-23-20-17(11-21-23)16(10-19(24)22-20)14-6-3-4-7-15(14)18-8-5-9-25-18/h3-9,11,13,16H,10,12H2,1-2H3,(H,22,24)
• InChIKey: ZOCRBIALTQOARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(furan-2-yl)phenyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[2-(furan-2-yl)phenyl]-1-(2-methylpropyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[2-(2-furyl)phenyl]-1-isobutyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.2607765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4063168
• LogD (pH = 7.4): 3.406367
• Log P: 3.4063683
• 摩尔折射率: 108.2575 cm^3
• 极化性: 37.825436 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.7
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4