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

• ChemBase ID: 444189
• Molecular Formular: C16H17F3N6O2
• Molecular Mass: 382.3403896
• Monoisotopic Mass: 382.13650847
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N6O2/c17-16(18,19)12-4-2-1-3-11(12)9-25-10-13(22-23-25)14(26)20-5-7-24-8-6-21-15(24)27/h1-4,10H,5-9H2,(H,20,26)(H,21,27)
• InChIKey: UDUHLXCQOZWSGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690423
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0468624
• LogD (pH = 7.4): 1.046843
• Log P: 1.0468627
• Molar Refractivity: 101.4025 cm^3
• Polarizability: 32.629887 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.54
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7