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

• ChemBase ID: 550995
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c1(n(ccn1)CCCc1nnn[nH]1)C(c1ccccc1)C
• Canonical SMILES: CC(c1nccn1CCCc1nnn[nH]1)c1ccccc1
• InChI: InChI=1S/C15H18N6/c1-12(13-6-3-2-4-7-13)15-16-9-11-21(15)10-5-8-14-17-19-20-18-14/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,17,18,19,20)
• InChIKey: UZOKJURZOLFVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0597234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7310009
• LogD (pH = 7.4): 0.5352445
• Log P: 0.5922064
• Molar Refractivity: 83.3012 cm^3
• Polarizability: 30.362595 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.45
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6