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

• ChemBase ID: 642873
• Molecular Formular: C17H12F4N4O
• Molecular Mass: 364.2969928
• Monoisotopic Mass: 364.0947239
• SMILES: n1(c2cc(C(=O)NCc3cc(C(F)(F)F)cc(c3)F)ccc2)cnnc1
• Canonical SMILES: Fc1cc(CNC(=O)c2cccc(c2)n2cnnc2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12F4N4O/c18-14-5-11(4-13(7-14)17(19,20)21)8-22-16(26)12-2-1-3-15(6-12)25-9-23-24-10-25/h1-7,9-10H,8H2,(H,22,26)
• InChIKey: XYTBWOTYEKBEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.149918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5951626
• LogD (pH = 7.4): 2.5952969
• Log P: 2.5952985
• Molar Refractivity: 99.0004 cm^3
• Polarizability: 31.656216 Å^3
• Polar Surface Area: 59.81 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: 2.52
• LOG S: -4.01
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5