3-(5-butyl-4-phenyl-1H-imidazol-1-yl)propan-1-ol

• ChemBase ID: 519721
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: n1c(c(n(c1)CCCO)CCCC)c1ccccc1
• Canonical SMILES: CCCCc1n(CCCO)cnc1c1ccccc1
• InChI: InChI=1S/C16H22N2O/c1-2-3-10-15-16(14-8-5-4-6-9-14)17-13-18(15)11-7-12-19/h4-6,8-9,13,19H,2-3,7,10-12H2,1H3
• InChIKey: LVJHVXGYHNJCEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-butyl-4-phenyl-1H-imidazol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(5-butyl-4-phenylimidazol-1-yl)propan-1-ol
• Synonyms: 3-(5-butyl-4-phenyl-1H-imidazol-1-yl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4714348
• LogD (pH = 7.4): 3.0683682
• Log P: 3.0926063
• Molar Refractivity: 78.7071 cm^3
• Polarizability: 31.492346 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.12
• LOG S: -3.75
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 7