1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-imidazole

• ChemBase ID: 686578
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: n1(cncc1)c1ccc(cc1)OCCN1CCCC1
• Canonical SMILES: C1CCN(C1)CCOc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C15H19N3O/c1-2-9-17(8-1)11-12-19-15-5-3-14(4-6-15)18-10-7-16-13-18/h3-7,10,13H,1-2,8-9,11-12H2
• InChIKey: KAUXTEVIOHGERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-1H-imidazole
• IUPAC Traditional name: 1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}imidazole
• Synonyms: 1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6811595
• LogD (pH = 7.4): 0.32787997
• Log P: 2.003181
• Molar Refractivity: 86.0297 cm^3
• Polarizability: 29.949448 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -2.26
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5