N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]quinoxaline-5-carboxamide

• ChemBase ID: 489858
• Molecular Formular: C22H18FN5O
• Molecular Mass: 387.4096232
• Monoisotopic Mass: 387.14953844
• SMILES: n1(c2c(cn1)C(NC(=O)c1c3nccnc3ccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C22H18FN5O/c23-16-6-1-2-9-20(16)28-19-10-4-7-17(15(19)13-26-28)27-22(29)14-5-3-8-18-21(14)25-12-11-24-18/h1-3,5-6,8-9,11-13,17H,4,7,10H2,(H,27,29)
• InChIKey: VJCYSHWLHVPFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]quinoxaline-5-carboxamide
• IUPAC Traditional name: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]quinoxaline-5-carboxamide
• Synonyms: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.079195
• LogD (pH = 7.4): 3.079274
• Log P: 3.079275
• Molar Refractivity: 106.8295 cm^3
• Polarizability: 41.773384 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -6.25
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3