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

• ChemBase编号: 332321
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12c(cnn1Cc1ccncc1)C(CC(=O)N2)CCc1ccccc1
• Canonical SMILES: O=C1CC(CCc2ccccc2)c2c(N1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O/c25-19-12-17(7-6-15-4-2-1-3-5-15)18-13-22-24(20(18)23-19)14-16-8-10-21-11-9-16/h1-5,8-11,13,17H,6-7,12,14H2,(H,23,25)
• InChIKey: NHBBXDXECKPKIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.31

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.274934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.686043
• LogD (pH = 7.4): 2.8478818
• Log P: 2.850531
• 摩尔折射率: 108.6439 cm^3
• 极化性: 36.783318 Å^3
• 极化表面积: 59.81 Å^2