N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 793715
• Molecular Formular: C15H15F4N3O
• Molecular Mass: 329.2927128
• Monoisotopic Mass: 329.115125
• SMILES: C(c1cc(c(CNC(=O)CCc2cn(nc2)C)cc1)F)(F)(F)F
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H15F4N3O/c1-22-9-10(7-21-22)2-5-14(23)20-8-11-3-4-12(6-13(11)16)15(17,18)19/h3-4,6-7,9H,2,5,8H2,1H3,(H,20,23)
• InChIKey: JVPRCBRQAIOSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(1-methylpyrazol-4-yl)propanamide
• Synonyms: N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-(1-methyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6450765
• LogD (pH = 7.4): 2.6451776
• Log P: 2.6451797
• Molar Refractivity: 88.3916 cm^3
• Polarizability: 27.994951 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.28
• LOG S: -2.69
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6