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

• ChemBase ID: 317106
• Molecular Formular: C18H21F3N4O2
• Molecular Mass: 382.3801496
• Monoisotopic Mass: 382.16166059
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCCC1CCCCO1
• InChI: InChI=1S/C18H21F3N4O2/c19-18(20,21)14-5-3-4-13(10-14)11-25-12-16(23-24-25)17(26)22-8-7-15-6-1-2-9-27-15/h3-5,10,12,15H,1-2,6-9,11H2,(H,22,26)
• InChIKey: IQFHSZAXLJQLNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0058353
• LogD (pH = 7.4): 3.0058174
• Log P: 3.0058358
• Molar Refractivity: 105.2289 cm^3
• Polarizability: 34.49951 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -5.94
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6