3-[1-(5-hydroxypentyl)-4-phenyl-1H-imidazol-5-yl]phenol

• ChemBase ID: 419228
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: n1c(c(n(c1)CCCCCO)c1cc(O)ccc1)c1ccccc1
• Canonical SMILES: OCCCCCn1cnc(c1c1cccc(c1)O)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c23-13-6-2-5-12-22-15-21-19(16-8-3-1-4-9-16)20(22)17-10-7-11-18(24)14-17/h1,3-4,7-11,14-15,23-24H,2,5-6,12-13H2
• InChIKey: LXPLZSLYBFGXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-hydroxypentyl)-4-phenyl-1H-imidazol-5-yl]phenol
• IUPAC Traditional name: 3-[3-(5-hydroxypentyl)-5-phenylimidazol-4-yl]phenol
• Synonyms: 3-[1-(5-hydroxypentyl)-4-phenyl-1H-imidazol-5-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.678096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4727156
• LogD (pH = 7.4): 3.7005296
• Log P: 3.7069778
• Molar Refractivity: 96.0716 cm^3
• Polarizability: 39.481888 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -3.74
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 7