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

• ChemBase ID: 825085
• Molecular Formular: C24H21N5
• Molecular Mass: 379.45704
• Monoisotopic Mass: 379.1796957
• SMILES: n1c(c(n(c1)CCNc1nccc(c1)C)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n(CCNc2nccc(c2)C)cnc1c1ccccc1
• InChI: InChI=1S/C24H21N5/c1-18-10-11-26-22(14-18)27-12-13-29-17-28-23(20-7-3-2-4-8-20)24(29)21-9-5-6-19(15-21)16-25/h2-11,14-15,17H,12-13H2,1H3,(H,26,27)
• InChIKey: GTJYOOHWKZJUEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1095357
• LogD (pH = 7.4): 4.4028206
• Log P: 4.699556
• Molar Refractivity: 116.8896 cm^3
• Polarizability: 46.196365 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: 4.44
• LOG S: -6.02
• Polar Surface Area: 66.53 Å^2
• Rotatable Bonds: 6