(5-{1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase ID: 410544
• Molecular Formular: C16H14N6O3
• Molecular Mass: 338.32076
• Monoisotopic Mass: 338.11273834
• SMILES: c1(n(c2cc(n3nnnc3)cc(c2)OC)ccn1)c1oc(cc1)CO
• Canonical SMILES: COc1cc(cc(c1)n1cnnn1)n1ccnc1c1ccc(o1)CO
• InChI: InChI=1S/C16H14N6O3/c1-24-14-7-11(6-12(8-14)22-10-18-19-20-22)21-5-4-17-16(21)15-3-2-13(9-23)25-15/h2-8,10,23H,9H2,1H3
• InChIKey: FQIFQDAZIFMCCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{1-[3-methoxy-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{1-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]imidazol-2-yl}furan-2-yl)methanol
• Synonyms: (5-{1-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}-2-furyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.701237
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8094597
• LogD (pH = 7.4): 0.85323787
• Log P: 0.85383165
• Molar Refractivity: 111.5904 cm^3
• Polarizability: 34.877518 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.82
• LOG S: -2.37
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 5