1-cyclohexyl-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 484666
• Molecular Formular: C17H18F4N4O
• Molecular Mass: 370.3446328
• Monoisotopic Mass: 370.1416741
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H18F4N4O/c18-14-7-6-12(17(19,20)21)8-11(14)9-22-16(26)15-10-25(24-23-15)13-4-2-1-3-5-13/h6-8,10,13H,1-5,9H2,(H,22,26)
• InChIKey: RHEJPBDWXBHYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.7384 cm^3
• Polarizability: 31.746485 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.58434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.02469
• LogD (pH = 7.4): 4.024666
• Log P: 4.0246906

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -6.48