3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 768651
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2nc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H17N5O2/c27-20-19(22-16-8-4-5-9-17(16)23-20)21(28)26-11-10-15-14(12-26)18(25-24-15)13-6-2-1-3-7-13/h1-9H,10-12H2,(H,23,27)(H,24,25)
• InChIKey: ZTXZONJRDWWPMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-quinoxalin-2-one
• Synonyms: 3-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]quinoxalin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6217856
• LogD (pH = 7.4): 2.6217747
• Log P: 2.6218798
• Molar Refractivity: 108.7268 cm^3
• Polarizability: 40.373367 Å^3
• Polar Surface Area: 90.45 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: 1.57
• LOG S: -3.25
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 2