4-{4-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-5-yl}benzonitrile

• ChemBase ID: 440779
• Molecular Formular: C23H21N5
• Molecular Mass: 367.44634
• Monoisotopic Mass: 367.1796957
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#N)cc1)Cc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)Cn1cnc(c1c1ccc(cc1)C#N)c1ccccc1
• InChI: InChI=1S/C23H21N5/c1-2-12-28-16-19(14-26-28)15-27-17-25-22(20-6-4-3-5-7-20)23(27)21-10-8-18(13-24)9-11-21/h3-11,14,16-17H,2,12,15H2,1H3
• InChIKey: MDIUCPXORUVFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-5-yl}benzonitrile
• IUPAC Traditional name: 4-{5-phenyl-3-[(1-propylpyrazol-4-yl)methyl]imidazol-4-yl}benzonitrile
• Synonyms: 4-{4-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-5-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3395333
• LogD (pH = 7.4): 4.5625176
• Log P: 4.5665135
• Molar Refractivity: 122.1976 cm^3
• Polarizability: 44.583996 Å^3
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.97
• LOG S: -5.54
• Polar Surface Area: 59.43 Å^2
• Rotatable Bonds: 6