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

• ChemBase ID: 395928
• Molecular Formular: C14H16N6S
• Molecular Mass: 300.38204
• Monoisotopic Mass: 300.11571554
• SMILES: n1n[nH]c(n1)CCCn1c(ncc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C14H16N6S/c1-21-12-6-4-11(5-7-12)14-15-8-10-20(14)9-2-3-13-16-18-19-17-13/h4-8,10H,2-3,9H2,1H3,(H,16,17,18,19)
• InChIKey: SEZLQBZHNGBZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -2.88
• Polar Surface Area: 72.28 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 5.033867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1683452
• LogD (pH = 7.4): 0.75057435
• Log P: 1.0772403
• Molar Refractivity: 97.4246 cm^3
• Polarizability: 32.31202 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6