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

• ChemBase编号: 861633
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: O=C1CC(c2nc3c([nH]2)cc(cc3)F)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C19H15FN6O/c1-26-19-16(17(25-26)13-4-2-3-7-21-13)11(9-15(27)24-19)18-22-12-6-5-10(20)8-14(12)23-18/h2-8,11H,9H2,1H3,(H,22,23)(H,24,27)
• InChIKey: CDWKVRMBEOLCHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.227634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0057786
• LogD (pH = 7.4): 2.2030568
• Log P: 2.2063844
• 摩尔折射率: 107.7997 cm^3
• 极化性: 38.50625 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.37
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2