4-(8-methoxy-2H-chromen-3-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 838063
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c12c(C(C3=Cc4c(OC3)c(OC)ccc4)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: COc1cccc2c1OCC(=C2)C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C22H20N4O3/c1-28-19-6-2-5-15-8-16(13-29-21(15)19)17-9-20(27)25-22-18(17)11-24-26(22)12-14-4-3-7-23-10-14/h2-8,10-11,17H,9,12-13H2,1H3,(H,25,27)
• InChIKey: UHYIBBVTTQCFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-2H-chromen-3-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(8-methoxy-2H-chromen-3-yl)-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(8-methoxy-2H-chromen-3-yl)-1-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.230709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.597737
• LogD (pH = 7.4): 1.7349765
• Log P: 1.737134
• 摩尔折射率: 120.4823 cm^3
• 极化性: 41.00797 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -2.14
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4