5-benzyl-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazole

• ChemBase ID: 457438
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c(c1)COC)Cc1ccccc1
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc(c1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-27-15-20-13-19(24-25-20)14-26-16-23-22(18-10-6-3-7-11-18)21(26)12-17-8-4-2-5-9-17/h2-11,13,16H,12,14-15H2,1H3,(H,24,25)
• InChIKey: ROTMPVSIHJSNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-benzyl-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenylimidazole
• Synonyms: 3-[(5-benzyl-4-phenyl-1H-imidazol-1-yl)methyl]-5-(methoxymethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.098473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.407501
• LogD (pH = 7.4): 3.8606522
• Log P: 3.873322
• Molar Refractivity: 107.6648 cm^3
• Polarizability: 42.023056 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.6
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7