5-{4-[2-fluoro-6-(propan-2-yloxy)phenyl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 728504
• Molecular Formular: C16H15FN4O
• Molecular Mass: 298.3149032
• Monoisotopic Mass: 298.12298934
• SMILES: n1n[nH]c(n1)c1ccc(c2c(OC(C)C)cccc2F)cc1
• Canonical SMILES: CC(Oc1cccc(c1c1ccc(cc1)c1[nH]nnn1)F)C
• InChI: InChI=1S/C16H15FN4O/c1-10(2)22-14-5-3-4-13(17)15(14)11-6-8-12(9-7-11)16-18-20-21-19-16/h3-10H,1-2H3,(H,18,19,20,21)
• InChIKey: KSPQEIUGSIWJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-fluoro-6-(propan-2-yloxy)phenyl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[4-(2-fluoro-6-isopropoxyphenyl)phenyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-(2'-fluoro-6'-isopropoxybiphenyl-4-yl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.279522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5616286
• LogD (pH = 7.4): 2.060628
• Log P: 3.6594448
• Molar Refractivity: 94.4034 cm^3
• Polarizability: 32.46311 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.25
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4