1-[2-(1H-imidazol-4-yl)ethyl]-2-(oxolan-3-yl)-1H-imidazole

• ChemBase ID: 590738
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C12H16N4O/c1(11-7-13-9-15-11)4-16-5-3-14-12(16)10-2-6-17-8-10/h3,5,7,9-10H,1-2,4,6,8H2,(H,13,15)
• InChIKey: LEJCIDZMNRHZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(oxolan-3-yl)-1H-imidazole
• IUPAC Traditional name: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(oxolan-3-yl)imidazole
• Synonyms: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(tetrahydrofuran-3-yl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4789764
• LogD (pH = 7.4): 0.099763624
• Log P: 0.2583489
• Molar Refractivity: 64.0905 cm^3
• Polarizability: 24.341503 Å^3
• Polar Surface Area: 55.73 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: -0.54
• LOG S: -1.74
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4