5-{[5-(2,3-difluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 789941
• Molecular Formular: C19H15F2N5O
• Molecular Mass: 367.3521064
• Monoisotopic Mass: 367.12446657
• SMILES: c1(c2c(c(ccc2OC)F)F)n(cnc1c1ccccc1)Cc1ncn[nH]1
• Canonical SMILES: COc1ccc(c(c1c1n(cnc1c1ccccc1)Cc1[nH]ncn1)F)F
• InChI: InChI=1S/C19H15F2N5O/c1-27-14-8-7-13(20)17(21)16(14)19-18(12-5-3-2-4-6-12)23-11-26(19)9-15-22-10-24-25-15/h2-8,10-11H,9H2,1H3,(H,22,24,25)
• InChIKey: WWCBSBYLLWHWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-(2,3-difluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{[5-(2,3-difluoro-6-methoxyphenyl)-4-phenylimidazol-1-yl]methyl}-2H-1,2,4-triazole
• Synonyms: 5-{[5-(2,3-difluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.68776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1492093
• LogD (pH = 7.4): 3.1994987
• Log P: 3.2217906
• Molar Refractivity: 97.3845 cm^3
• Polarizability: 38.143345 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.19
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5