1-(3-phenylpropyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 424742
• Molecular Formular: C20H19F3N4O2
• Molecular Mass: 404.3856696
• Monoisotopic Mass: 404.14601053
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C20H19F3N4O2/c21-20(22,23)29-18-11-5-4-10-16(18)13-24-19(28)17-14-27(26-25-17)12-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,14H,6,9,12-13H2,(H,24,28)
• InChIKey: NUDSXTGIKNAWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(3-phenylpropyl)-N-{[2-(trifluoromethoxy)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(3-phenylpropyl)-N-[2-(trifluoromethoxy)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.632266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.093684
• LogD (pH = 7.4): 5.093662
• Log P: 5.093684
• Molar Refractivity: 108.573 cm^3
• Polarizability: 37.304478 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.19
• LOG S: -6.84
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8