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

• ChemBase ID: 793969
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(c2oc(cc2)CC)c(ncn1CCCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: CCc1ccc(o1)c1n(CCCc2nnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-2-15-10-11-16(26-15)19-18(14-7-4-3-5-8-14)20-13-25(19)12-6-9-17-21-23-24-22-17/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,21,22,23,24)
• InChIKey: QGPWNVNLDVPVBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0975666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4799857
• LogD (pH = 7.4): 1.5020223
• Log P: 2.6882944
• Molar Refractivity: 101.4066 cm^3
• Polarizability: 39.54852 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -4.3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 7