N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyrazin-2-yl)propanamide

• ChemBase ID: 588525
• Molecular Formular: C15H13F4N3O
• Molecular Mass: 327.2768328
• Monoisotopic Mass: 327.09947493
• SMILES: C(c1cc(c(cc1)F)CNC(=O)CCc1nccnc1)(F)(F)F
• Canonical SMILES: O=C(CCc1cnccn1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O/c16-13-3-1-11(15(17,18)19)7-10(13)8-22-14(23)4-2-12-9-20-5-6-21-12/h1,3,5-7,9H,2,4,8H2,(H,22,23)
• InChIKey: YNQGPDCDXOWGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(pyrazin-2-yl)propanamide
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-(2-pyrazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.770813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6558863
• LogD (pH = 7.4): 1.6558892
• Log P: 1.6558908
• Molar Refractivity: 74.7506 cm^3
• Polarizability: 27.632591 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -4.28
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5