2-{3-[3-(8-methoxyquinolin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 767053
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: n1n(CC(=O)N)ccc1c1cc(c2nc3c(OC)cccc3cc2)ccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)c1cccc(c1)c1ccn(n1)CC(=O)N
• InChI: InChI=1S/C21H18N4O2/c1-27-19-7-3-4-14-8-9-17(23-21(14)19)15-5-2-6-16(12-15)18-10-11-25(24-18)13-20(22)26/h2-12H,13H2,1H3,(H2,22,26)
• InChIKey: YKGARXAFIUOCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(8-methoxyquinolin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: 2-{3-[3-(8-methoxyquinolin-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: 2-{3-[3-(8-methoxy-2-quinolinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1380417
• LogD (pH = 7.4): 3.1382782
• Log P: 3.1382813
• Molar Refractivity: 112.7811 cm^3
• Polarizability: 43.163887 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.48
• LOG S: -4.78
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5