4-{4-[(tert-butylcarbamoyl)methoxy]phenyl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase ID: 441231
• Molecular Formular: C19H23N5O4
• Molecular Mass: 385.41702
• Monoisotopic Mass: 385.17500424
• SMILES: c12c(NC(=O)CC2c2ccc(OCC(=O)NC(C)(C)C)cc2)[nH]nc1C(=O)N
• Canonical SMILES: O=C(NC(C)(C)C)COc1ccc(cc1)C1CC(=O)Nc2c1c(n[nH]2)C(=O)N
• InChI: InChI=1S/C19H23N5O4/c1-19(2,3)22-14(26)9-28-11-6-4-10(5-7-11)12-8-13(25)21-18-15(12)16(17(20)27)23-24-18/h4-7,12H,8-9H2,1-3H3,(H2,20,27)(H,22,26)(H2,21,23,24,25)
• InChIKey: BFWNXMQKMLWBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(tert-butylcarbamoyl)methoxy]phenyl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: 4-{4-[(tert-butylcarbamoyl)methoxy]phenyl}-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: 4-{4-[2-(tert-butylamino)-2-oxoethoxy]phenyl}-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7767663
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.3561777
• LogD (pH = 7.4): 0.21056634
• Log P: 0.35841268
• Molar Refractivity: 103.5489 cm^3
• Polarizability: 38.57496 Å^3
• Polar Surface Area: 139.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.5
• LOG S: -2.44
• Polar Surface Area: 139.2 Å^2
• Rotatable Bonds: 6