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

• ChemBase ID: 450349
• Molecular Formular: C20H21F3N4O
• Molecular Mass: 390.4021496
• Monoisotopic Mass: 390.16674597
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C1CCCCC1
• InChI: InChI=1S/C20H21F3N4O/c1-2-12-27(16-9-4-3-5-10-16)19(28)18-14-26(25-24-18)13-15-8-6-7-11-17(15)20(21,22)23/h1,6-8,11,14,16H,3-5,9-10,12-13H2
• InChIKey: IWIZYGDJJIKCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-(prop-2-yn-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-(prop-2-yn-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclohexyl-N-2-propyn-1-yl-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.333748
• LogD (pH = 7.4): 4.333748
• Log P: 4.333748
• Molar Refractivity: 110.9989 cm^3
• Polarizability: 36.30414 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.67
• LOG S: -5.51
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6