5-[2-(methylsulfanyl)ethyl]-4-phenyl-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole

• ChemBase ID: 763035
• Molecular Formular: C19H24N4S
• Molecular Mass: 340.48566
• Monoisotopic Mass: 340.17216779
• SMILES: n1(c(c(nc1)c1ccccc1)CCSC)C(CCn1nccc1)C
• Canonical SMILES: CSCCc1c(ncn1C(CCn1cccn1)C)c1ccccc1
• InChI: InChI=1S/C19H24N4S/c1-16(9-13-22-12-6-11-21-22)23-15-20-19(18(23)10-14-24-2)17-7-4-3-5-8-17/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3
• InChIKey: MUHXHTDOCMRQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)ethyl]-4-phenyl-1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazole
• IUPAC Traditional name: 5-[2-(methylsulfanyl)ethyl]-4-phenyl-1-[4-(pyrazol-1-yl)butan-2-yl]imidazole
• Synonyms: 1-(3-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}butyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0960793
• LogD (pH = 7.4): 3.6488645
• Log P: 3.668633
• Molar Refractivity: 113.1887 cm^3
• Polarizability: 40.246456 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.03
• LOG S: -4.27
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 8