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

• ChemBase ID: 499148
• Molecular Formular: C20H19FN6O
• Molecular Mass: 378.4028632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC Traditional name: N-[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• Synonyms: N-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913484
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6207638
• LogD (pH = 7.4): 2.6210382
• Log P: 2.621043
• Molar Refractivity: 126.1744 cm^3
• Polarizability: 40.329193 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.57
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5