5-(4-methyl-1H-imidazol-5-yl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole

• ChemBase ID: 585553
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(n(cnc1c1ccccc1)CC1CCOCC1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1n(cnc1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C19H22N4O/c1-14-17(21-12-20-14)19-18(16-5-3-2-4-6-16)22-13-23(19)11-15-7-9-24-10-8-15/h2-6,12-13,15H,7-11H2,1H3,(H,20,21)
• InChIKey: LMZMJLNIEQQVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methyl-1H-imidazol-5-yl)-1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(5-methyl-3H-imidazol-4-yl)-1-(oxan-4-ylmethyl)-4-phenylimidazole
• Synonyms: 5'-methyl-5-phenyl-3-(tetrahydro-2H-pyran-4-ylmethyl)-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4140543
• LogD (pH = 7.4): 2.0156515
• Log P: 2.0334423
• Molar Refractivity: 94.4047 cm^3
• Polarizability: 38.599045 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.04311

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.98
• LOG S: -3.24
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4