3-(1H-imidazol-2-yl)-N-[1-(2-methylphenyl)cyclopropyl]benzamide

• ChemBase ID: 833603
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: C1(NC(=O)c2cc(c3ncc[nH]3)ccc2)(CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NC1(CC1)c1ccccc1C
• InChI: InChI=1S/C20H19N3O/c1-14-5-2-3-8-17(14)20(9-10-20)23-19(24)16-7-4-6-15(13-16)18-21-11-12-22-18/h2-8,11-13H,9-10H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GIFFSVKIQHZOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-N-[1-(2-methylphenyl)cyclopropyl]benzamide
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-N-[1-(2-methylphenyl)cyclopropyl]benzamide
• Synonyms: 3-(1H-imidazol-2-yl)-N-[1-(2-methylphenyl)cyclopropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623086
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9167182
• LogD (pH = 7.4): 3.5525796
• Log P: 3.5810902
• Molar Refractivity: 104.8441 cm^3
• Polarizability: 36.4081 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.24
• LOG S: -4.28
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4