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

• ChemBase ID: 619673
• Molecular Formular: C15H14N6O3
• Molecular Mass: 326.31006
• Monoisotopic Mass: 326.11273834
• SMILES: c12c(NC(=O)CC2c2oc(c3n[nH]cc3)cc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H14N6O3/c1-16-15(23)13-12-7(6-11(22)18-14(12)21-20-13)9-2-3-10(24-9)8-4-5-17-19-8/h2-5,7H,6H2,1H3,(H,16,23)(H,17,19)(H2,18,20,21,22)
• InChIKey: GBMMMVNKTFKGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.732897
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.028155066
• LogD (pH = 7.4): -0.13018402
• Log P: 0.030637324
• Molar Refractivity: 86.1703 cm^3
• Polarizability: 32.106014 Å^3
• Polar Surface Area: 128.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.4
• LOG S: -3.13
• Polar Surface Area: 128.7 Å^2
• Rotatable Bonds: 3