ethyl 1-(1-benzylpyrrolidin-3-yl)-1H-imidazole-2-carboxylate

• ChemBase ID: 410227
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(n(C2CN(CC2)Cc2ccccc2)ccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-22-17(21)16-18-9-11-20(16)15-8-10-19(13-15)12-14-6-4-3-5-7-14/h3-7,9,11,15H,2,8,10,12-13H2,1H3
• InChIKey: DDUZWNLTDSSUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-benzylpyrrolidin-3-yl)-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-(1-benzylpyrrolidin-3-yl)imidazole-2-carboxylate
• Synonyms: ethyl 1-(1-benzylpyrrolidin-3-yl)-1H-imidazole-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5436714
• LogD (pH = 7.4): 1.2128075
• Log P: 2.3076012
• Molar Refractivity: 85.3589 cm^3
• Polarizability: 32.93373 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -2.37
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6