N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide

• ChemBase编号: 499148
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)Cn1ncc2c1nccc2
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)Cn1ncc2c1nccc2)C
• InChI: InChI=1S/C20H19FN6O/c1-3-16-18(13-6-8-15(21)9-7-13)20(26(2)25-16)24-17(28)12-27-19-14(11-23-27)5-4-10-22-19/h4-11H,3,12H2,1-2H3,(H,24,28)
• InChIKey: XNYRQHCXIGTBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC传统名: N-[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• 别名: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.913484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6207638
• LogD (pH = 7.4): 2.6210382
• Log P: 2.621043
• 摩尔折射率: 126.1744 cm^3
• 极化性: 40.329193 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.57
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5