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

• ChemBase编号: 662605
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1c(nn2C)c1cccnc1
• InChI: InChI=1S/C20H18N4O4/c1-24-20-17(18(23-24)11-4-3-5-21-9-11)13(8-16(25)22-20)12-6-14(26-2)19-15(7-12)27-10-28-19/h3-7,9,13H,8,10H2,1-2H3,(H,22,25)
• InChIKey: RXAKJSFSDHRWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methoxy-2H-1,3-benzodioxol-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-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-methyl-3-(pyridin-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(7-methoxy-1,3-benzodioxol-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: 13.194613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7182208
• LogD (pH = 7.4): 1.7353342
• Log P: 1.7355584
• 摩尔折射率: 111.8236 cm^3
• 极化性: 39.528126 Å^3
• 极化表面积: 87.5 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.43
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 3