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

• ChemBase ID: 634939
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: c12c(NC(=O)CC2c2oc(cc2)SC2CCCCC2)[nH]nc1C(=O)N
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1ccc(o1)SC1CCCCC1)C(=O)N
• InChI: InChI=1S/C17H20N4O3S/c18-16(23)15-14-10(8-12(22)19-17(14)21-20-15)11-6-7-13(24-11)25-9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H2,18,23)(H2,19,20,21,22)
• InChIKey: KSJKONSQUSBAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.75864
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8565933
• LogD (pH = 7.4): 1.7058245
• Log P: 1.8589232
• Molar Refractivity: 96.0693 cm^3
• Polarizability: 35.887383 Å^3
• Polar Surface Area: 114.01 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: 2.35
• LOG S: -4.27
• Polar Surface Area: 114.01 Å^2
• Rotatable Bonds: 4