4-phenyl-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-(thiophen-3-yl)-1H-imidazole

• ChemBase ID: 571136
• Molecular Formular: C20H20N4S
• Molecular Mass: 348.4646
• Monoisotopic Mass: 348.14086766
• SMILES: n1(c(c(nc1)c1ccccc1)c1cscc1)Cc1cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)Cn1cnc(c1c1cscc1)c1ccccc1)C
• InChI: InChI=1S/C20H20N4S/c1-15(2)24-12-16(10-22-24)11-23-14-21-19(17-6-4-3-5-7-17)20(23)18-8-9-25-13-18/h3-10,12-15H,11H2,1-2H3
• InChIKey: IOHYBSOMAFRKQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-5-(thiophen-3-yl)-1H-imidazole
• IUPAC Traditional name: 1-[(1-isopropylpyrazol-4-yl)methyl]-4-phenyl-5-(thiophen-3-yl)imidazole
• Synonyms: 1-isopropyl-4-{[4-phenyl-5-(3-thienyl)-1H-imidazol-1-yl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.193546
• LogD (pH = 7.4): 4.3817286
• Log P: 4.384912
• Molar Refractivity: 113.4766 cm^3
• Polarizability: 41.358887 Å^3
• Polar Surface Area: 35.64 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: 3.98
• LOG S: -5.14
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5