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

• ChemBase ID: 669947
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c2nc([nH]c2)C)n(cnc1c1ccccc1)C1CC(=O)N(C1)CC
• Canonical SMILES: CCN1CC(CC1=O)n1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-3-23-11-15(9-17(23)25)24-12-21-18(14-7-5-4-6-8-14)19(24)16-10-20-13(2)22-16/h4-8,10,12,15H,3,9,11H2,1-2H3,(H,20,22)
• InChIKey: AILYOXZVHXWOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9992925
• LogD (pH = 7.4): 1.6497912
• Log P: 1.6696547
• Molar Refractivity: 95.5603 cm^3
• Polarizability: 39.18323 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.37
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4