N-[1-(naphthalen-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 688105
• Molecular Formular: C23H19F3N4O
• Molecular Mass: 424.4183696
• Monoisotopic Mass: 424.15109591
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H19F3N4O/c1-15(19-11-5-8-17-7-2-3-10-20(17)19)27-22(31)21-14-30(29-28-21)13-16-6-4-9-18(12-16)23(24,25)26/h2-12,14-15H,13H2,1H3,(H,27,31)
• InChIKey: CPYIPSJVIPNEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(naphthalen-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(naphthalen-1-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(1-naphthyl)ethyl]-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.787834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.213243
• LogD (pH = 7.4): 5.2132273
• Log P: 5.213243
• Molar Refractivity: 122.9894 cm^3
• Polarizability: 42.17219 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.82
• LOG S: -7.46
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5