N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(2,4,6-trifluorophenyl)acetamide

• ChemBase ID: 548323
• Molecular Formular: C18H14F3N3O
• Molecular Mass: 345.3184696
• Monoisotopic Mass: 345.10889674
• SMILES: c1(c(cc(cc1F)F)F)CC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Cc1c(F)cc(cc1F)F)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H14F3N3O/c19-13-8-16(20)15(17(21)9-13)10-18(25)22-11-12-3-1-4-14(7-12)24-6-2-5-23-24/h1-9H,10-11H2,(H,22,25)
• InChIKey: NDNLUVQRYGYVRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• IUPAC Traditional name: N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-(2,4,6-trifluorophenyl)acetamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)benzyl]-2-(2,4,6-trifluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.606916
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2660677
• LogD (pH = 7.4): 3.2661219
• Log P: 3.266125
• Molar Refractivity: 87.708 cm^3
• Polarizability: 32.785767 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: 3.2
• LOG S: -5.5
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5