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

• ChemBase ID: 864968
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c(ncn1CCCN1C(=O)CCC1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: O=C1CCCN1CCCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c25-16-8-4-11-23(16)12-5-13-24-14-22-17(15-6-2-1-3-7-15)18(24)19-20-9-10-21-19/h1-3,6-7,9-10,14H,4-5,8,11-13H2,(H,20,21)
• InChIKey: PINRLAUXNNSWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.026085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.095049
• LogD (pH = 7.4): 1.4623497
• Log P: 1.4703305
• Molar Refractivity: 106.6586 cm^3
• Polarizability: 38.56185 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -3.01
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6