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

• ChemBase ID: 527503
• Molecular Formular: C16H13ClN6O3
• Molecular Mass: 372.76582
• Monoisotopic Mass: 372.07376599
• SMILES: c12c(NC(=O)CC2c2nc(no2)c2ccc(cc2)Cl)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClN6O3/c1-18-15(25)12-11-9(6-10(24)19-14(11)22-21-12)16-20-13(23-26-16)7-2-4-8(17)5-3-7/h2-5,9H,6H2,1H3,(H,18,25)(H2,19,21,22,24)
• InChIKey: QVZILGLZKOCLLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7176356
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6120546
• LogD (pH = 7.4): 1.4498162
• Log P: 1.6146047
• Molar Refractivity: 105.6566 cm^3
• Polarizability: 34.815907 Å^3
• Polar Surface Area: 125.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.75
• LOG S: -2.56
• Polar Surface Area: 125.8 Å^2
• Rotatable Bonds: 3