1-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole

• ChemBase ID: 761585
• Molecular Formular: C20H29N3S
• Molecular Mass: 343.52936
• Monoisotopic Mass: 343.20821894
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)CC(N1CCCC1)(C)C
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)CC(N1CCCC1)(C)C
• InChI: InChI=1S/C20H29N3S/c1-20(2,23-12-7-8-13-23)15-22-16-21-19(18(22)11-14-24-3)17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-15H2,1-3H3
• InChIKey: QKHYLUMGNXSSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5-[2-(methylsulfanyl)ethyl]-4-phenylimidazole
• Synonyms: 1-(2-methyl-2-pyrrolidin-1-ylpropyl)-5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25549537
• LogD (pH = 7.4): 1.5449806
• Log P: 4.0841107
• Molar Refractivity: 105.5292 cm^3
• Polarizability: 42.128387 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.68
• LOG S: -3.84
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7