1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(5-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazole

• ChemBase ID: 570100
• Molecular Formular: C22H21FN4O
• Molecular Mass: 376.4267432
• Monoisotopic Mass: 376.16993953
• SMILES: c1(n(Cc2c([nH]nc2C)C)cnc1c1ccccc1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1n(cnc1c1ccccc1)Cc1c(C)n[nH]c1C)F
• InChI: InChI=1S/C22H21FN4O/c1-14-19(15(2)26-25-14)12-27-13-24-21(16-7-5-4-6-8-16)22(27)18-11-17(23)9-10-20(18)28-3/h4-11,13H,12H2,1-3H3,(H,25,26)
• InChIKey: GBQHIXRVPIDSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(5-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(5-fluoro-2-methoxyphenyl)-4-phenylimidazole
• Synonyms: 4-{[5-(5-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.06636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8787491
• LogD (pH = 7.4): 4.021152
• Log P: 4.023373
• Molar Refractivity: 108.4082 cm^3
• Polarizability: 42.91129 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.57
• LOG S: -4.99
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5