5-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 631680
• Molecular Formular: C14H17N7
• Molecular Mass: 283.33168
• Monoisotopic Mass: 283.15454358
• SMILES: n1nc(cn1CCc1nnn[nH]1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)CCc1nnn[nH]1
• InChI: InChI=1S/C14H17N7/c1-11(12-5-3-2-4-6-12)9-13-10-21(20-15-13)8-7-14-16-18-19-17-14/h2-6,10-11H,7-9H2,1H3,(H,16,17,18,19)
• InChIKey: ZQPSXKOBERLDFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9737415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4028224
• LogD (pH = 7.4): 0.4565361
• Log P: 2.0079699
• Molar Refractivity: 92.681 cm^3
• Polarizability: 29.424063 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -2.65
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6