4-[1-(5-aminopentyl)-4-phenyl-1H-imidazol-5-yl]benzonitrile

• ChemBase ID: 505990
• Molecular Formular: C21H22N4
• Molecular Mass: 330.42618
• Monoisotopic Mass: 330.18444672
• SMILES: n1c(c(n(c1)CCCCCN)c1ccc(C#N)cc1)c1ccccc1
• Canonical SMILES: NCCCCCn1cnc(c1c1ccc(cc1)C#N)c1ccccc1
• InChI: InChI=1S/C21H22N4/c22-13-5-2-6-14-25-16-24-20(18-7-3-1-4-8-18)21(25)19-11-9-17(15-23)10-12-19/h1,3-4,7-12,16H,2,5-6,13-14,22H2
• InChIKey: XFSUZAHXDYRRAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49487737
• LogD (pH = 7.4): 1.1512247
• Log P: 3.7597575
• Molar Refractivity: 101.4698 cm^3
• Polarizability: 41.69367 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.26
• LOG S: -3.65
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 7