2-(1H-imidazol-2-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 484428
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(c2c(C(=O)NCC3CN(CC(C)C)CC3)cccc2)ncc[nH]1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccccc1c1ncc[nH]1)C
• InChI: InChI=1S/C19H26N4O/c1-14(2)12-23-10-7-15(13-23)11-22-19(24)17-6-4-3-5-16(17)18-20-8-9-21-18/h3-6,8-9,14-15H,7,10-13H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: LNILUHSGFWPIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 2-(1H-imidazol-2-yl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.357146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7188485
• LogD (pH = 7.4): -0.17678511
• Log P: 2.2825606
• Molar Refractivity: 107.403 cm^3
• Polarizability: 37.62471 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.13
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6