N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 414344
• Molecular Formular: C14H14F4N4O
• Molecular Mass: 330.2807728
• Monoisotopic Mass: 330.11037397
• SMILES: n1(c(nnc1)CCC(=O)NCc1cc(C(F)(F)F)ccc1F)C
• Canonical SMILES: O=C(CCc1nncn1C)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C14H14F4N4O/c1-22-8-20-21-12(22)4-5-13(23)19-7-9-6-10(14(16,17)18)2-3-11(9)15/h2-3,6,8H,4-5,7H2,1H3,(H,19,23)
• InChIKey: FTXQVIZXWPQSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.949807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2275108
• LogD (pH = 7.4): 1.2276814
• Log P: 1.2276846
• Molar Refractivity: 76.9813 cm^3
• Polarizability: 27.221838 Å^3
• Polar Surface Area: 59.81 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: 0.96
• LOG S: -2.43
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6