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

• ChemBase编号: 515525
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c12c(NC(=O)CC2C2CCNCC2)[nH]nc1c1ccc(cc1)F
• Canonical SMILES: O=C1CC(C2CCNCC2)c2c(N1)[nH]nc2c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O/c18-12-3-1-11(2-4-12)16-15-13(10-5-7-19-8-6-10)9-14(23)20-17(15)22-21-16/h1-4,10,13,19H,5-9H2,(H2,20,21,22,23)
• InChIKey: JWIVJRPLXTZSLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.2670362
• LogD (pH = 7.4): -0.8078633
• Log P: 1.4755229
• 摩尔折射率: 87.0356 cm^3
• 极化性: 33.730278 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.923582
• 质子受体: 3
• 质子供体: 3

Provided by Chembridge

• Log P: 2.35
• LOG S: -3.5
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 3