4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 577783
• 分子式: C17H15FN6O2
• 平均质量: 354.3384032
• 单一同位素质量: 354.12405197
• SMILES: c12c(NC(=O)CC2c2c(n[nH]c2)c2ccc(cc2)F)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN6O2/c1-19-17(26)15-13-10(6-12(25)21-16(13)24-23-15)11-7-20-22-14(11)8-2-4-9(18)5-3-8/h2-5,7,10H,6H2,1H3,(H,19,26)(H,20,22)(H2,21,23,24,25)
• InChIKey: GEVICAPQMPFVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.749913
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.2685361
• LogD (pH = 7.4): 1.1153618
• Log P: 1.2710452
• 摩尔折射率: 94.0413 cm^3
• 极化性: 34.873398 Å^3
• 极化表面积: 115.56 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: 4
• 质子供体: 4
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 3