2-butyl-5-chloro-4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase ID: 492614
• Molecular Formular: C15H19ClN6
• Molecular Mass: 318.80456
• Monoisotopic Mass: 318.13597232
• SMILES: c1(c2n(ccn2)CCn2cncc2)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1nccn1CCn1cncc1
• InChI: InChI=1S/C15H19ClN6/c1-2-3-4-12-19-13(14(16)20-12)15-18-6-8-22(15)10-9-21-7-5-17-11-21/h5-8,11H,2-4,9-10H2,1H3,(H,19,20)
• InChIKey: NOPMSZFGELKRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-chloro-4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-imidazole
• IUPAC Traditional name: 2-butyl-4-chloro-5-{1-[2-(imidazol-1-yl)ethyl]imidazol-2-yl}-3H-imidazole
• Synonyms: 2'-butyl-5'-chloro-1-[2-(1H-imidazol-1-yl)ethyl]-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6804689
• LogD (pH = 7.4): 2.2401953
• Log P: 2.3093226
• Molar Refractivity: 96.6099 cm^3
• Polarizability: 33.37304 Å^3
• Polar Surface Area: 64.32 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: 2.28
• LOG S: -3.47
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 7