1-{2-methyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase ID: 444564
• Molecular Formular: C15H16F3N5O
• Molecular Mass: 339.3156496
• Monoisotopic Mass: 339.13069482
• SMILES: n1(c(nc(n1)C)c1cc(N2C(=O)NCC2)c(cc1)C)CC(F)(F)F
• Canonical SMILES: Cc1nc(n(n1)CC(F)(F)F)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C15H16F3N5O/c1-9-3-4-11(7-12(9)22-6-5-19-14(22)24)13-20-10(2)21-23(13)8-15(16,17)18/h3-4,7H,5-6,8H2,1-2H3,(H,19,24)
• InChIKey: PUJGBHKIURIFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{2-methyl-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• Synonyms: 1-{2-methyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6458094
• LogD (pH = 7.4): 2.6458776
• Log P: 2.6458783
• Molar Refractivity: 103.9361 cm^3
• Polarizability: 30.12474 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.36
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4