5-methyl-1-(3-{2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazol-1-yl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 336960
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(nnnc1C)c1cc(n2c(c3oc(cc3)C3OCCCC3)ncc2)ccc1
• Canonical SMILES: Cc1nnnn1c1cccc(c1)n1ccnc1c1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C20H20N6O2/c1-14-22-23-24-26(14)16-6-4-5-15(13-16)25-11-10-21-20(25)19-9-8-18(28-19)17-7-2-3-12-27-17/h4-6,8-11,13,17H,2-3,7,12H2,1H3
• InChIKey: DUOYSQKAFHXBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(3-{2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazol-1-yl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-methyl-1-(3-{2-[5-(oxan-2-yl)furan-2-yl]imidazol-1-yl}phenyl)-1,2,3,4-tetrazole
• Synonyms: 5-methyl-1-(3-{2-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-imidazol-1-yl}phenyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6434615
• LogD (pH = 7.4): 2.687234
• Log P: 2.6878273
• Molar Refractivity: 126.1313 cm^3
• Polarizability: 40.814003 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.92
• LOG S: -4.44
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 4