4-{2-[1-(2-hydroxyethyl)-4-phenyl-1H-imidazol-5-yl]-1H-pyrrol-1-yl}benzonitrile

• ChemBase ID: 627810
• Molecular Formular: C22H18N4O
• Molecular Mass: 354.40452
• Monoisotopic Mass: 354.14806122
• SMILES: c1(c2n(c3ccc(C#N)cc3)ccc2)c(ncn1CCO)c1ccccc1
• Canonical SMILES: OCCn1cnc(c1c1cccn1c1ccc(cc1)C#N)c1ccccc1
• InChI: InChI=1S/C22H18N4O/c23-15-17-8-10-19(11-9-17)26-12-4-7-20(26)22-21(18-5-2-1-3-6-18)24-16-25(22)13-14-27/h1-12,16,27H,13-14H2
• InChIKey: GMKPXLNBLMLOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(2-hydroxyethyl)-4-phenyl-1H-imidazol-5-yl]-1H-pyrrol-1-yl}benzonitrile
• IUPAC Traditional name: 4-{2-[3-(2-hydroxyethyl)-5-phenylimidazol-4-yl]pyrrol-1-yl}benzonitrile
• Synonyms: 4-{2-[1-(2-hydroxyethyl)-4-phenyl-1H-imidazol-5-yl]-1H-pyrrol-1-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.456809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5662746
• LogD (pH = 7.4): 3.7237322
• Log P: 3.726268
• Molar Refractivity: 115.3312 cm^3
• Polarizability: 43.192524 Å^3
• Polar Surface Area: 66.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.76
• LOG S: -6.11
• Polar Surface Area: 66.77 Å^2
• Rotatable Bonds: 5