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

• ChemBase编号: 627358
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c12c(C(c3cc4c(c(c3)OC)OCO4)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C20H18N4O4/c1-26-16-5-13(6-17-19(16)28-11-27-17)14-7-18(25)23-20-15(14)9-22-24(20)10-12-3-2-4-21-8-12/h2-6,8-9,14H,7,10-11H2,1H3,(H,23,25)
• InChIKey: YNVPFQGEBZXLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(7-methoxy-1,3-benzodioxol-5-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: 13.228616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.287559
• LogD (pH = 7.4): 1.4247984
• Log P: 1.4269559
• 摩尔折射率: 111.672 cm^3
• 极化性: 38.20295 Å^3
• 极化表面积: 87.5 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.69
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 4