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

• ChemBase编号: 480161
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c12c(C(c3c(N4CCOCC4)nccc3)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(c2cccnc2N2CCOCC2)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c27-19-13-17(16-7-4-8-22-20(16)25-9-11-28-12-10-25)18-14-23-26(21(18)24-19)15-5-2-1-3-6-15/h1-8,14,17H,9-13H2,(H,24,27)
• InChIKey: MAJCJTBBAHRVBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.958029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6789727
• LogD (pH = 7.4): 2.3543162
• Log P: 2.37888
• 摩尔折射率: 108.1042 cm^3
• 极化性: 40.55734 Å^3
• 极化表面积: 72.28 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: 2.19
• LOG S: -3.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3