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

• ChemBase ID: 520223
• Molecular Formular: C19H18FN3O
• Molecular Mass: 323.3641232
• Monoisotopic Mass: 323.14339043
• SMILES: n1n(CC(=O)N(C)C)ccc1c1cc(c2c(F)cccc2)ccc1
• Canonical SMILES: CN(C(=O)Cn1ccc(n1)c1cccc(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H18FN3O/c1-22(2)19(24)13-23-11-10-18(21-23)15-7-5-6-14(12-15)16-8-3-4-9-17(16)20/h3-12H,13H2,1-2H3
• InChIKey: GTSDGNSQQCHZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(2-fluorophenyl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{3-[3-(2-fluorophenyl)phenyl]pyrazol-1-yl}-N,N-dimethylacetamide
• Synonyms: 2-[3-(2'-fluoro-3-biphenylyl)-1H-pyrazol-1-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3424084
• LogD (pH = 7.4): 3.3425004
• Log P: 3.3425016
• Molar Refractivity: 102.7784 cm^3
• Polarizability: 37.282692 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.92
• LOG S: -4.91
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4