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

• ChemBase编号: 540561
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c(nn2C)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-3-13-9-10-15(24-13)14-11-16(23)20-19-17(14)18(21-22(19)2)12-7-5-4-6-8-12/h4-10,14H,3,11H2,1-2H3,(H,20,23)
• InChIKey: LWMAFXHKJBHBGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.182315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1919878
• LogD (pH = 7.4): 3.192044
• Log P: 3.1920452
• 摩尔折射率: 103.892 cm^3
• 极化性: 35.900715 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.68
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3