3-cyclobutyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase ID: 397787
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c12c(n[nH]c1CCN(C(=O)Nc1cc3oc(=O)cc(c3cc1)C)C2)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H22N4O3/c1-12-9-19(26)28-18-10-14(5-6-15(12)18)22-21(27)25-8-7-17-16(11-25)20(24-23-17)13-3-2-4-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H,22,27)(H,23,24)
• InChIKey: SGIOZGCXRGTQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0027685
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.54942
• LogD (pH = 7.4): 2.549845
• Log P: 2.5498514
• Molar Refractivity: 107.3529 cm^3
• Polarizability: 39.48103 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.84
• LOG S: -4.38
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 2