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

• ChemBase编号: 491003
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12c(cnn1C1CCN(CC1)C)C(CC(=O)N2)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1NC(=O)CC2Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-22-9-7-16(8-10-22)23-19-17(13-20-23)15(12-18(24)21-19)11-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3,(H,21,24)
• InChIKey: VIXRXIPVMFXMJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2806635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0885488
• LogD (pH = 7.4): 0.6212995
• Log P: 1.9259678
• 摩尔折射率: 107.0383 cm^3
• 极化性: 36.33024 Å^3
• 极化表面积: 50.16 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: 1.58
• LOG S: -2.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3