N-methyl-6-oxo-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase ID: 569630
• Molecular Formular: C18H18N6O2
• Molecular Mass: 350.37452
• Monoisotopic Mass: 350.14912385
• SMILES: c12c(NC(=O)CC2c2c(Cn3nccc3)cccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H18N6O2/c1-19-18(26)16-15-13(9-14(25)21-17(15)23-22-16)12-6-3-2-5-11(12)10-24-8-4-7-20-24/h2-8,13H,9-10H2,1H3,(H,19,26)(H2,21,22,23,25)
• InChIKey: RTZQQZDFBMTSDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-oxo-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-6-oxo-4-[2-(pyrazol-1-ylmethyl)phenyl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: N-methyl-6-oxo-4-[2-(1H-pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.750926
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9409227
• LogD (pH = 7.4): 0.7880349
• Log P: 0.9434168
• Molar Refractivity: 108.8893 cm^3
• Polarizability: 35.604294 Å^3
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.65
• LOG S: -2.96
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 4