2-{2-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}ethan-1-ol

• ChemBase ID: 350408
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(n(c2c(CCO)cccc2)ccn1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nccn1c1ccccc1CCO
• InChI: InChI=1S/C17H20N4O/c1-2-10-20-11-8-18-16(20)17-19-9-12-21(17)15-6-4-3-5-14(15)7-13-22/h3-6,8-9,11-12,22H,2,7,10,13H2,1H3
• InChIKey: CYZGNKSVWNKCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}ethan-1-ol
• IUPAC Traditional name: 2-{2-[2-(1-propylimidazol-2-yl)imidazol-1-yl]phenyl}ethanol
• Synonyms: 2-[2-(1'-propyl-1H,1'H-2,2'-biimidazol-1-yl)phenyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.858689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.555523
• LogD (pH = 7.4): 2.6433089
• Log P: 2.6445732
• Molar Refractivity: 117.7684 cm^3
• Polarizability: 33.49332 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -3.99
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 6