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

• ChemBase ID: 570886
• Molecular Formular: C15H13N7S
• Molecular Mass: 323.37562
• Monoisotopic Mass: 323.09531445
• SMILES: c1(c(ncn1CCc1nnn[nH]1)c1ccccc1)c1nccs1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1c1nccs1)CCc1nnn[nH]1
• InChI: InChI=1S/C15H13N7S/c1-2-4-11(5-3-1)13-14(15-16-7-9-23-15)22(10-17-13)8-6-12-18-20-21-19-12/h1-5,7,9-10H,6,8H2,(H,18,19,20,21)
• InChIKey: RYBYMXVQONQGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0163584
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4061842
• LogD (pH = 7.4): 0.45707354
• Log P: 1.6617669
• Molar Refractivity: 99.7608 cm^3
• Polarizability: 34.327915 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -2.46
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5