3-{[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole

• ChemBase ID: 583779
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(n(cnc1c1ccccc1)Cc1noc(c1)CC(C)C)c1c(nc[nH]1)C
• Canonical SMILES: CC(Cc1onc(c1)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1)C
• InChI: InChI=1S/C21H23N5O/c1-14(2)9-18-10-17(25-27-18)11-26-13-24-20(16-7-5-4-6-8-16)21(26)19-15(3)22-12-23-19/h4-8,10,12-14H,9,11H2,1-3H3,(H,22,23)
• InChIKey: OBQSSQKEJXZUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole
• IUPAC Traditional name: 3-{[5-(5-methyl-3H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-5-(2-methylpropyl)-1,2-oxazole
• Synonyms: 3-[(5-isobutylisoxazol-3-yl)methyl]-5'-methyl-5-phenyl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.033003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.627443
• LogD (pH = 7.4): 3.218393
• Log P: 3.2358172
• Molar Refractivity: 105.4669 cm^3
• Polarizability: 42.26815 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.56
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 6