3-({5-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-4-phenyl-1H-imidazol-1-yl}methyl)-5-methyl-4H-1,2,4-triazole

• ChemBase ID: 756949
• Molecular Formular: C22H18FN7
• Molecular Mass: 399.4236232
• Monoisotopic Mass: 399.16077183
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc([nH]1)C)c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1n(cnc1c1ccccc1)Cc1nnc([nH]1)C)n1cccn1
• InChI: InChI=1S/C22H18FN7/c1-15-26-20(28-27-15)13-29-14-24-21(16-6-3-2-4-7-16)22(29)18-12-17(23)8-9-19(18)30-11-5-10-25-30/h2-12,14H,13H2,1H3,(H,26,27,28)
• InChIKey: BJRYSCXRNHCRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.024085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5877502
• LogD (pH = 7.4): 2.7463572
• Log P: 2.749057
• Molar Refractivity: 113.8168 cm^3
• Polarizability: 44.833405 Å^3
• Polar Surface Area: 77.21 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: 2.88
• LOG S: -4.57
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5