5-(4-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}phenoxy)-1H-1,2,3,4-tetrazole

• ChemBase ID: 381795
• Molecular Formular: C17H12N8O2
• Molecular Mass: 360.32958
• Monoisotopic Mass: 360.10832166
• SMILES: c1(n(c2ccc(Oc3nnn[nH]3)cc2)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C17H12N8O2/c1-3-12(26-17-21-23-24-22-17)4-2-11(1)25-10-9-18-16(25)15-6-5-14(27-15)13-7-8-19-20-13/h1-10H,(H,19,20)(H,21,22,23,24)
• InChIKey: UISCVPCWRBXTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}phenoxy)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}phenoxy)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(4-{2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}phenoxy)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6702708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.86614907
• LogD (pH = 7.4): 0.90671915
• Log P: 0.3798841
• Molar Refractivity: 117.8027 cm^3
• Polarizability: 37.728092 Å^3
• Polar Surface Area: 123.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.45
• LOG S: -3.92
• Polar Surface Area: 123.33 Å^2
• Rotatable Bonds: 5