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

• ChemBase编号: 792802
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(nn(c2C)Cc2ccccc2)NC(=O)CC1c1n(ccn1)C
• Canonical SMILES: O=C1Nc2nn(c(c2C(C1)c1nccn1C)C)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-12-16-14(18-19-8-9-22(18)2)10-15(24)20-17(16)21-23(12)11-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3,(H,20,21,24)
• InChIKey: MDWZGLYLVGBHCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.493737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4753475
• LogD (pH = 7.4): 2.0853236
• Log P: 2.1105776
• 摩尔折射率: 105.1115 cm^3
• 极化性: 34.41434 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.42
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3