5-(2-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 628133
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1c(c(n(c1)CCc1nnn[nH]1)COCc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1COCc1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C20H20N6O/c1-3-7-16(8-4-1)13-27-14-18-20(17-9-5-2-6-10-17)21-15-26(18)12-11-19-22-24-25-23-19/h1-10,15H,11-14H2,(H,22,23,24,25)
• InChIKey: ZUSMBUVNWDHYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(2-{5-[(benzyloxy)methyl]-4-phenylimidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-(2-{5-[(benzyloxy)methyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.160497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2646396
• LogD (pH = 7.4): 1.3733737
• Log P: 2.365969
• Molar Refractivity: 105.6305 cm^3
• Polarizability: 40.23798 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.16
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8