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

• ChemBase ID: 857071
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: c1(c2sc(c3[nH]ncc3)cc2)c(ncn1CCOCC)c1ccccc1
• Canonical SMILES: CCOCCn1cnc(c1c1ccc(s1)c1ccn[nH]1)c1ccccc1
• InChI: InChI=1S/C20H20N4OS/c1-2-25-13-12-24-14-21-19(15-6-4-3-5-7-15)20(24)18-9-8-17(26-18)16-10-11-22-23-16/h3-11,14H,2,12-13H2,1H3,(H,22,23)
• InChIKey: VOVWEBTXZXGUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.061685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5337157
• LogD (pH = 7.4): 3.631478
• Log P: 3.633851
• Molar Refractivity: 104.8546 cm^3
• Polarizability: 43.519344 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -5.48
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 7