5-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]quinoxaline

• ChemBase ID: 727135
• Molecular Formular: C21H16FN5O
• Molecular Mass: 373.3830432
• Monoisotopic Mass: 373.13388838
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3nccnc3ccc2)C1)c1c(F)cccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C21H16FN5O/c22-16-6-2-1-4-13(16)19-15-12-27(11-8-17(15)25-26-19)21(28)14-5-3-7-18-20(14)24-10-9-23-18/h1-7,9-10H,8,11-12H2,(H,25,26)
• InChIKey: RVALHWFYIGVJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5326567
• LogD (pH = 7.4): 2.5326927
• Log P: 2.5326936
• Molar Refractivity: 102.9003 cm^3
• Polarizability: 40.69036 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: 2.67
• LOG S: -4.21
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2