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

• ChemBase编号: 601999
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c(n[nH]c1C(C)C)NC(=O)CC2C1CCN(CC1)C(C)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)C1CCN(CC1)C(C)C)C(C)C
• InChI: InChI=1S/C17H28N4O/c1-10(2)16-15-13(9-14(22)18-17(15)20-19-16)12-5-7-21(8-6-12)11(3)4/h10-13H,5-9H2,1-4H3,(H2,18,19,20,22)
• InChIKey: QWXRPQINVPUYJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532926
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85044456
• LogD (pH = 7.4): 0.42627874
• Log P: 2.5374105
• 摩尔折射率: 91.7226 cm^3
• 极化性: 34.102592 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.56
• LOG S: -3.61
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3