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

• ChemBase ID: 790383
• Molecular Formular: C18H15F3N4O
• Molecular Mass: 360.3331096
• Monoisotopic Mass: 360.11979578
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCc2cc(C(F)(F)F)ccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)13-5-3-4-12(10-13)8-9-22-17(26)15-7-2-1-6-14(15)16-23-11-24-25-16/h1-7,10-11H,8-9H2,(H,22,26)(H,23,24,25)
• InChIKey: DTLYBQSTAICPLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.854531
• LogD (pH = 7.4): 3.8392215
• Log P: 3.8547695
• Molar Refractivity: 103.647 cm^3
• Polarizability: 33.679108 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.87
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6