4-phenyl-5-(propan-2-yl)-2-(pyrrolidin-2-yl)-1H-imidazole

• ChemBase ID: 281324
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: n1c(c([nH]c1C1NCCC1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1[nH]c(nc1c1ccccc1)C1CCCN1)C
• InChI: InChI=1S/C16H21N3/c1-11(2)14-15(12-7-4-3-5-8-12)19-16(18-14)13-9-6-10-17-13/h3-5,7-8,11,13,17H,6,9-10H2,1-2H3,(H,18,19)
• InChIKey: HFUUCKOKFOFBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(propan-2-yl)-2-(pyrrolidin-2-yl)-1H-imidazole
• IUPAC Traditional name: 4-isopropyl-5-phenyl-2-(pyrrolidin-2-yl)-3H-imidazole
• Synonyms: 4-phenyl-5-(propan-2-yl)-2-(pyrrolidin-2-yl)-1H-imidazole

Database IDs

• MDL Number: MFCD12591001
• PubChem SID: 180666855
• PubChem CID: 43650699

CALCULATED PROPERTIES

• Acid pKa: 12.979395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.11761788
• LogD (pH = 7.4): 1.4638531
• Log P: 3.2241771
• Molar Refractivity: 77.7836 cm^3
• Polarizability: 31.783688 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%