ethyl 1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazole-2-carboxylate

• ChemBase ID: 490257
• Molecular Formular: C13H12N6O3
• Molecular Mass: 300.27278
• Monoisotopic Mass: 300.09708827
• SMILES: c1(n(c2ccc(Oc3nnn[nH]3)cc2)ccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C13H12N6O3/c1-2-21-12(20)11-14-7-8-19(11)9-3-5-10(6-4-9)22-13-15-17-18-16-13/h3-8H,2H2,1H3,(H,15,16,17,18)
• InChIKey: LNZLRGACAZWTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]imidazole-2-carboxylate
• Synonyms: ethyl 1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H-imidazole-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6303991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10446718
• LogD (pH = 7.4): 0.10284423
• Log P: 0.539578
• Molar Refractivity: 88.2322 cm^3
• Polarizability: 29.159733 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.91
• LOG S: -3.02
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 6