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

• ChemBase ID: 330349
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c2n(ccn2)CCC)c(ncn1CCN1C(=O)CCC1)c1ccccc1
• Canonical SMILES: CCCn1ccnc1c1n(CCN2CCCC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-2-11-25-13-10-22-21(25)20-19(17-7-4-3-5-8-17)23-16-26(20)15-14-24-12-6-9-18(24)27/h3-5,7-8,10,13,16H,2,6,9,11-12,14-15H2,1H3
• InChIKey: YSWGMSBJLWKQQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2073176
• LogD (pH = 7.4): 2.5075836
• Log P: 2.5133772
• Molar Refractivity: 115.9625 cm^3
• Polarizability: 42.16966 Å^3
• Polar Surface Area: 55.95 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: 3.17
• LOG S: -4.56
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 7