5-({4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 527055
• Molecular Formular: C19H14F3N5
• Molecular Mass: 369.3431696
• Monoisotopic Mass: 369.12013013
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C(F)(F)F)cc1)Cc1ncn[nH]1
• Canonical SMILES: FC(c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1ncn[nH]1)(F)F
• InChI: InChI=1S/C19H14F3N5/c20-19(21,22)15-8-6-14(7-9-15)18-17(13-4-2-1-3-5-13)24-12-27(18)10-16-23-11-25-26-16/h1-9,11-12H,10H2,(H,23,25,26)
• InChIKey: ZYVKMWXJRNSNEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-({4-phenyl-5-[4-(trifluoromethyl)phenyl]imidazol-1-yl}methyl)-2H-1,2,4-triazole
• Synonyms: 5-({4-phenyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.68891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7459004
• LogD (pH = 7.4): 3.946704
• Log P: 3.9719064
• Molar Refractivity: 96.4622 cm^3
• Polarizability: 37.216736 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -5.16
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4