1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 686994
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(n(cnc1c1ccccc1)CC1(CN(CC1)C)C)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)CC1(C)CCN(C1)C
• InChI: InChI=1S/C21H27N5/c1-4-25-15-22-12-18(25)20-19(17-8-6-5-7-9-17)23-16-26(20)14-21(2)10-11-24(3)13-21/h5-9,12,15-16H,4,10-11,13-14H2,1-3H3
• InChIKey: HQDYDXGTFBRHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(3-ethylimidazol-4-yl)-4-phenylimidazole
• Synonyms: 3-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1957177
• LogD (pH = 7.4): 0.4147523
• Log P: 2.6375158
• Molar Refractivity: 106.0772 cm^3
• Polarizability: 43.166855 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.74
• LOG S: -4.79
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5