5-butyl-1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase ID: 673343
• Molecular Formular: C18H22N4
• Molecular Mass: 294.39408
• Monoisotopic Mass: 294.18444672
• SMILES: n1c(c(n(c1)CCn1cncc1)CCCC)c1ccccc1
• Canonical SMILES: CCCCc1n(cnc1c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C18H22N4/c1-2-3-9-17-18(16-7-5-4-6-8-16)20-15-22(17)13-12-21-11-10-19-14-21/h4-8,10-11,14-15H,2-3,9,12-13H2,1H3
• InChIKey: KHIUAIBQLWRYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 5-butyl-1-[2-(imidazol-1-yl)ethyl]-4-phenylimidazole
• Synonyms: 5-butyl-1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.482775
• LogD (pH = 7.4): 3.5389333
• Log P: 3.6296756
• Molar Refractivity: 89.4899 cm^3
• Polarizability: 35.359577 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.33
• LOG S: -4.19
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 7