2-{1-[(1-benzylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}-1-ethyl-1H-imidazole

• ChemBase ID: 857793
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(c2n(ccn2)CC)n(CC2CN(Cc3ccccc3)CC2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1CC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H25N5/c1-2-24-12-9-21-19(24)20-22-10-13-25(20)16-18-8-11-23(15-18)14-17-6-4-3-5-7-17/h3-7,9-10,12-13,18H,2,8,11,14-16H2,1H3
• InChIKey: LEPMPGYMEQLJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-benzylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}-1-ethyl-1H-imidazole
• IUPAC Traditional name: 2-{1-[(1-benzylpyrrolidin-3-yl)methyl]imidazol-2-yl}-1-ethylimidazole
• Synonyms: 1-[(1-benzylpyrrolidin-3-yl)methyl]-1'-ethyl-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7568048
• LogD (pH = 7.4): 0.53454745
• Log P: 2.7516491
• Molar Refractivity: 121.7585 cm^3
• Polarizability: 38.522648 Å^3
• Polar Surface Area: 38.88 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: 3.09
• LOG S: -3.28
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6