4-(4-phenyl-1-{2-[(pyridin-3-yl)amino]ethyl}-1H-imidazol-5-yl)benzonitrile

• ChemBase ID: 755607
• Molecular Formular: C23H19N5
• Molecular Mass: 365.43046
• Monoisotopic Mass: 365.16404563
• SMILES: n1c(c(n(c1)CCNc1cnccc1)c1ccc(C#N)cc1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n(CCNc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C23H19N5/c24-15-18-8-10-20(11-9-18)23-22(19-5-2-1-3-6-19)27-17-28(23)14-13-26-21-7-4-12-25-16-21/h1-12,16-17,26H,13-14H2
• InChIKey: XUXBGRKUSAELAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenyl-1-{2-[(pyridin-3-yl)amino]ethyl}-1H-imidazol-5-yl)benzonitrile
• IUPAC Traditional name: 4-{5-phenyl-3-[2-(pyridin-3-ylamino)ethyl]imidazol-4-yl}benzonitrile
• Synonyms: 4-{4-phenyl-1-[2-(pyridin-3-ylamino)ethyl]-1H-imidazol-5-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.086241
• LogD (pH = 7.4): 3.5822847
• Log P: 3.5916767
• Molar Refractivity: 111.5349 cm^3
• Polarizability: 44.432003 Å^3
• Polar Surface Area: 66.53 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: 3.94
• LOG S: -5.5
• Polar Surface Area: 66.53 Å^2
• Rotatable Bonds: 6