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

• ChemBase ID: 594963
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c(c1)COC)c1c(ccs1)C
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc(c1c1sccc1C)c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-14-8-9-26-20(14)19-18(15-6-4-3-5-7-15)21-13-24(19)11-16-10-17(12-25-2)23-22-16/h3-10,13H,11-12H2,1-2H3,(H,22,23)
• InChIKey: LRACDVUIRBFXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-(3-methylthiophen-2-yl)-4-phenylimidazole
• Synonyms: 5-(methoxymethyl)-3-{[5-(3-methyl-2-thienyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.090833
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7756395
• LogD (pH = 7.4): 3.873789
• Log P: 3.8752303
• Molar Refractivity: 104.8409 cm^3
• Polarizability: 42.012737 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -4.69
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6