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

• ChemBase ID: 348396
• Molecular Formular: C16H14N6O2
• Molecular Mass: 322.32136
• Monoisotopic Mass: 322.11782372
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H14N6O2/c23-11-13-6-7-14(24-13)16-17-8-9-21(16)10-15-18-19-20-22(15)12-4-2-1-3-5-12/h1-9,23H,10-11H2
• InChIKey: MXJNRXPNTAGMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.07306
• LogD (pH = 7.4): 1.150088
• Log P: 1.151184
• Molar Refractivity: 98.9699 cm^3
• Polarizability: 33.437218 Å^3
• Polar Surface Area: 94.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.43
• LOG S: -1.92
• Polar Surface Area: 94.79 Å^2
• Rotatable Bonds: 5