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

• ChemBase ID: 601150
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)C)NC(=O)Cn1ncc2c1nccc2
• Canonical SMILES: O=C(Nc1cc(nn1c1ccc(cc1)C)C)Cn1ncc2c1nccc2
• InChI: InChI=1S/C19H18N6O/c1-13-5-7-16(8-6-13)25-17(10-14(2)23-25)22-18(26)12-24-19-15(11-21-24)4-3-9-20-19/h3-11H,12H2,1-2H3,(H,22,26)
• InChIKey: OAFMXJJUBDJRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.751012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3016806
• LogD (pH = 7.4): 2.3019543
• Log P: 2.3019598
• Molar Refractivity: 110.6944 cm^3
• Polarizability: 38.15881 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -3.92
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4