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

• ChemBase编号: 849711
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)C1CC(=O)Nc2c1c(nn2C)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-23-19-17(18(22-23)12-6-4-3-5-7-12)14(10-15(24)21-19)13-8-9-16(25-2)20-11-13/h3-9,11,14H,10H2,1-2H3,(H,21,24)
• InChIKey: WDTPRHCGNUQTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyridin-3-yl)-1-methyl-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(6-methoxypyridin-3-yl)-1-methyl-3-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(6-methoxypyridin-3-yl)-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: 13.199091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7060769
• LogD (pH = 7.4): 2.706773
• Log P: 2.7067826
• 摩尔折射率: 106.3702 cm^3
• 极化性: 37.052288 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: 2.8
• LOG S: -4.03
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3