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

• ChemBase ID: 500895
• Molecular Formular: C18H15F2N3O
• Molecular Mass: 327.3280064
• Monoisotopic Mass: 327.11831856
• SMILES: n1(nccc1)c1cc(CNC(=O)Cc2c(c(F)ccc2)F)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1F)F)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H15F2N3O/c19-16-7-2-5-14(18(16)20)11-17(24)21-12-13-4-1-6-15(10-13)23-9-3-8-22-23/h1-10H,11-12H2,(H,21,24)
• InChIKey: NZXOOJPYYRNOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.609827
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1233659
• LogD (pH = 7.4): 3.1234221
• Log P: 3.123423
• Molar Refractivity: 87.4916 cm^3
• Polarizability: 33.051918 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: 2.99
• LOG S: -5.2
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5