1-{3-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]propyl}pyrrolidin-2-one

• ChemBase ID: 577118
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: n1c(c(n(c1)CCCN1C(=O)CCC1)c1ccncc1)c1ccccc1
• Canonical SMILES: O=C1CCCN1CCCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-19-8-4-13-24(19)14-5-15-25-16-23-20(17-6-2-1-3-7-17)21(25)18-9-11-22-12-10-18/h1-3,6-7,9-12,16H,4-5,8,13-15H2
• InChIKey: ALEXZONXFIJKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[4-phenyl-5-(pyridin-4-yl)imidazol-1-yl]propyl}pyrrolidin-2-one
• Synonyms: 1-[3-(4-phenyl-5-pyridin-4-yl-1H-imidazol-1-yl)propyl]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7054019
• LogD (pH = 7.4): 1.9886473
• Log P: 1.9935832
• Molar Refractivity: 101.5815 cm^3
• Polarizability: 41.580563 Å^3
• Polar Surface Area: 51.02 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: 2.01
• LOG S: -3.44
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6