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

• ChemBase ID: 539351
• Molecular Formular: C21H17N5O
• Molecular Mass: 355.39258
• Monoisotopic Mass: 355.14331019
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc2nccnc2cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H17N5O/c27-21(15-6-7-18-19(12-15)23-10-9-22-18)26-11-8-17-16(13-26)20(25-24-17)14-4-2-1-3-5-14/h1-7,9-10,12H,8,11,13H2,(H,24,25)
• InChIKey: PWFFOTREMBSVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3898814
• LogD (pH = 7.4): 2.3899903
• Log P: 2.3899918
• Molar Refractivity: 102.6839 cm^3
• Polarizability: 41.069714 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -4.87
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2