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

• ChemBase ID: 503511
• Molecular Formular: C18H16FN3O
• Molecular Mass: 309.3375432
• Monoisotopic Mass: 309.12774037
• SMILES: n1(nccc1)c1cc(CNC(=O)Cc2c(F)cccc2)ccc1
• Canonical SMILES: O=C(Cc1ccccc1F)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H16FN3O/c19-17-8-2-1-6-15(17)12-18(23)20-13-14-5-3-7-16(11-14)22-10-4-9-21-22/h1-11H,12-13H2,(H,20,23)
• InChIKey: HHODAYSGTVEKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.980664
• LogD (pH = 7.4): 2.9807203
• Log P: 2.9807212
• Molar Refractivity: 87.2752 cm^3
• Polarizability: 33.373734 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.87
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5