5-{2-[5-(1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 842663
• Molecular Formular: C20H16N6O
• Molecular Mass: 356.38064
• Monoisotopic Mass: 356.13855916
• SMILES: c1(c2oc3c(c2)cccc3)c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1cc2c(o1)cccc2)CCc1nnn[nH]1
• InChI: InChI=1S/C20H16N6O/c1-2-6-14(7-3-1)19-20(17-12-15-8-4-5-9-16(15)27-17)26(13-21-19)11-10-18-22-24-25-23-18/h1-9,12-13H,10-11H2,(H,22,23,24,25)
• InChIKey: YYZKGJHFLASZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[5-(1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{2-[5-(1-benzofuran-2-yl)-4-phenylimidazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole
• Synonyms: 5-{2-[5-(1-benzofuran-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0269127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.443552
• LogD (pH = 7.4): 1.4998301
• Log P: 2.6792321
• Molar Refractivity: 103.3056 cm^3
• Polarizability: 41.66472 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.34
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5