2-(1-phenylethyl)-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-imidazole

• ChemBase ID: 596413
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c1(n(ccn1)Cc1ccc(C(=O)N2CCCC2)cc1)C(c1ccccc1)C
• Canonical SMILES: O=C(c1ccc(cc1)Cn1ccnc1C(c1ccccc1)C)N1CCCC1
• InChI: InChI=1S/C23H25N3O/c1-18(20-7-3-2-4-8-20)22-24-13-16-26(22)17-19-9-11-21(12-10-19)23(27)25-14-5-6-15-25/h2-4,7-13,16,18H,5-6,14-15,17H2,1H3
• InChIKey: YNTSIZJXAZCTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenylethyl)-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-(1-phenylethyl)-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}imidazole
• Synonyms: 2-(1-phenylethyl)-1-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.13347
• LogD (pH = 7.4): 3.9285872
• Log P: 4.007106
• Molar Refractivity: 108.672 cm^3
• Polarizability: 41.17319 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.79
• LOG S: -4.2
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5