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

• ChemBase编号: 564701
• 分子式: C11H16N4O
• 平均质量: 220.27094
• 单一同位素质量: 220.13241115
• SMILES: c12c(NC(=O)CC1C1CCNCC1)n[nH]c2
• Canonical SMILES: O=C1CC(C2CCNCC2)c2c(N1)n[nH]c2
• InChI: InChI=1S/C11H16N4O/c16-10-5-8(7-1-3-12-4-2-7)9-6-13-15-11(9)14-10/h6-8,12H,1-5H2,(H2,13,14,15,16)
• InChIKey: NJVBGCJEZIHHKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5562935
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.9376125
• LogD (pH = 7.4): -2.4795067
• Log P: 0.100126475
• 摩尔折射率: 63.1152 cm^3
• 极化性: 23.148235 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.18
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 1