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

• ChemBase ID: 434213
• Molecular Formular: C17H12F4N4O
• Molecular Mass: 364.2969928
• Monoisotopic Mass: 364.0947239
• SMILES: c1(nc[nH]n1)c1cc(C(=O)NCc2c(cc(C(F)(F)F)cc2)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1nc[nH]n1)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C17H12F4N4O/c18-14-7-13(17(19,20)21)5-4-12(14)8-22-16(26)11-3-1-2-10(6-11)15-23-9-24-25-15/h1-7,9H,8H2,(H,22,26)(H,23,24,25)
• InChIKey: RDVLRMVMTWESMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.573962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7273617
• LogD (pH = 7.4): 3.724594
• Log P: 3.7274406
• Molar Refractivity: 99.1084 cm^3
• Polarizability: 31.65079 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -4.57
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5