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

• ChemBase ID: 419322
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: c12c(NC(=O)CC2c2nc(cs2)c2ccccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H15N5O2S/c1-18-16(24)14-13-10(7-12(23)20-15(13)22-21-14)17-19-11(8-25-17)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,18,24)(H2,20,21,22,23)
• InChIKey: ADEPUGHCKGADGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7296786
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6020144
• LogD (pH = 7.4): 1.4427214
• Log P: 1.6045297
• Molar Refractivity: 94.7972 cm^3
• Polarizability: 36.14881 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.26
• LOG S: -2.85
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3