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

• ChemBase ID: 389469
• Molecular Formular: C21H17N5
• Molecular Mass: 339.39318
• Monoisotopic Mass: 339.14839557
• SMILES: n1c(c(n(c1)CCn1cncc1)c1ccc(C#N)cc1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(cc1)c1n(cnc1c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C21H17N5/c22-14-17-6-8-19(9-7-17)21-20(18-4-2-1-3-5-18)24-16-26(21)13-12-25-11-10-23-15-25/h1-11,15-16H,12-13H2
• InChIKey: UJTYMFZMASERJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6738217
• LogD (pH = 7.4): 3.3704665
• Log P: 3.4417772
• Molar Refractivity: 101.3495 cm^3
• Polarizability: 40.897892 Å^3
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.27
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 5