1-(4-fluorophenyl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 511596
• Molecular Formular: C17H20FN5
• Molecular Mass: 313.3726032
• Monoisotopic Mass: 313.17027389
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)C(n1cncc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)C(n1cncc1)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H20FN5/c1-12(2)10-16-20-17(13(3)22-9-8-19-11-22)23(21-16)15-6-4-14(18)5-7-15/h4-9,11-13H,10H2,1-3H3
• InChIKey: QMNJHTZSNFXJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-fluorophenyl)-5-[1-(imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
• Synonyms: 1-(4-fluorophenyl)-5-[1-(1H-imidazol-1-yl)ethyl]-3-isobutyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1926794
• LogD (pH = 7.4): 3.7637436
• Log P: 3.8273628
• Molar Refractivity: 88.4961 cm^3
• Polarizability: 33.46981 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.5
• LOG S: -4.48
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5