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

• ChemBase编号: 502118
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1ncccc1
• Canonical SMILES: O=C1CC(c2ccccn2)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C18H16N4O/c1-22-18-16(17(21-22)12-7-3-2-4-8-12)13(11-15(23)20-18)14-9-5-6-10-19-14/h2-10,13H,11H2,1H3,(H,20,23)
• InChIKey: YJKUWLAPJUJANK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.186376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3840053
• LogD (pH = 7.4): 2.399675
• Log P: 2.3998795
• 摩尔折射率: 99.1956 cm^3
• 极化性: 34.543884 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.61
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2