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

• ChemBase ID: 721429
• Molecular Formular: C20H20N4S
• Molecular Mass: 348.4646
• Monoisotopic Mass: 348.14086766
• SMILES: n1c(c(n(c1)CCc1sccc1)CCn1nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1CCn1cccn1)CCc1cccs1
• InChI: InChI=1S/C20H20N4S/c1-2-6-17(7-3-1)20-19(10-14-24-12-5-11-22-24)23(16-21-20)13-9-18-8-4-15-25-18/h1-8,11-12,15-16H,9-10,13-14H2
• InChIKey: JTRKFIYCZJQOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 4-phenyl-5-[2-(pyrazol-1-yl)ethyl]-1-[2-(thiophen-2-yl)ethyl]imidazole
• Synonyms: 1-(2-{4-phenyl-1-[2-(2-thienyl)ethyl]-1H-imidazol-5-yl}ethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6259992
• LogD (pH = 7.4): 4.152288
• Log P: 4.1698375
• Molar Refractivity: 113.3005 cm^3
• Polarizability: 39.800304 Å^3
• Polar Surface Area: 35.64 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: 3.74
• LOG S: -4.93
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 7