N-methyl-2-{3-[3-(quinoxalin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 701339
• Molecular Formular: C20H17N5O
• Molecular Mass: 343.38188
• Monoisotopic Mass: 343.14331019
• SMILES: n1n(CC(=O)NC)ccc1c1cc(c2nc3c(nc2)cccc3)ccc1
• Canonical SMILES: CNC(=O)Cn1ccc(n1)c1cccc(c1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H17N5O/c1-21-20(26)13-25-10-9-16(24-25)14-5-4-6-15(11-14)19-12-22-17-7-2-3-8-18(17)23-19/h2-12H,13H2,1H3,(H,21,26)
• InChIKey: UBVWBSCRAYOFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{3-[3-(quinoxalin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-methyl-2-{3-[3-(quinoxalin-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-methyl-2-{3-[3-(2-quinoxalinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.393327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6876688
• LogD (pH = 7.4): 2.687805
• Log P: 2.6878066
• Molar Refractivity: 108.6857 cm^3
• Polarizability: 41.610584 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.01
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4