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

• ChemBase编号: 579280
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1c(nn2C)c1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-26-22-20(21(25-26)15-7-4-8-23-12-15)17(11-19(27)24-22)16-9-13-5-3-6-14(13)10-18(16)28-2/h4,7-10,12,17H,3,5-6,11H2,1-2H3,(H,24,27)
• InChIKey: VPBWWYZCSPOTSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.193906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1026745
• LogD (pH = 7.4): 3.1197863
• Log P: 3.1200106
• 摩尔折射率: 118.9379 cm^3
• 极化性: 41.694176 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3