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

• ChemBase ID: 440650
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n1(c(c2oc(c(c2)C)C)c(nc1)c1ccccc1)C(c1nnn[nH]1)C
• Canonical SMILES: Cc1oc(cc1C)c1c(ncn1C(c1[nH]nnn1)C)c1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-11-9-15(25-13(11)3)17-16(14-7-5-4-6-8-14)19-10-24(17)12(2)18-20-22-23-21-18/h4-10,12H,1-3H3,(H,20,21,22,23)
• InChIKey: JEBAEERJDRYGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.609845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.140039
• LogD (pH = 7.4): 1.4850845
• Log P: 2.4616406
• Molar Refractivity: 96.9633 cm^3
• Polarizability: 37.70375 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -3.99
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4