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

• ChemBase ID: 495771
• Molecular Formular: C21H20FN5
• Molecular Mass: 361.4154032
• Monoisotopic Mass: 361.17027389
• SMILES: n1(c(nc(n1)CCc1ccccc1)CCn1cncc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1CCn1ccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H20FN5/c22-18-8-4-5-9-19(18)27-21(12-14-26-15-13-23-16-26)24-20(25-27)11-10-17-6-2-1-3-7-17/h1-9,13,15-16H,10-12,14H2
• InChIKey: UQYGGYWFQYIBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.692607
• LogD (pH = 7.4): 4.26725
• Log P: 4.342864
• Molar Refractivity: 104.248 cm^3
• Polarizability: 39.229916 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.96
• LOG S: -5.22
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 7