5-(1H-imidazol-4-yl)-1-(3-methylbutyl)-4-phenyl-1H-imidazole

• ChemBase ID: 412889
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: c1(c(ncn1CCC(C)C)c1ccccc1)c1nc[nH]c1
• Canonical SMILES: CC(CCn1cnc(c1c1c[nH]cn1)c1ccccc1)C
• InChI: InChI=1S/C17H20N4/c1-13(2)8-9-21-12-20-16(14-6-4-3-5-7-14)17(21)15-10-18-11-19-15/h3-7,10-13H,8-9H2,1-2H3,(H,18,19)
• InChIKey: WGYVZPUSJRFVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-4-yl)-1-(3-methylbutyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-(1H-imidazol-4-yl)-1-(3-methylbutyl)-4-phenylimidazole
• Synonyms: 3'-(3-methylbutyl)-5'-phenyl-1H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.126844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2420533
• LogD (pH = 7.4): 3.5513139
• Log P: 3.5570524
• Molar Refractivity: 84.6924 cm^3
• Polarizability: 35.107914 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.75
• LOG S: -4.44
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5