2-{5-[2-(azocan-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase ID: 352656
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: c1(n(ncn1)CCO)CCN1CCCCCCC1
• Canonical SMILES: OCCn1ncnc1CCN1CCCCCCC1
• InChI: InChI=1S/C13H24N4O/c18-11-10-17-13(14-12-15-17)6-9-16-7-4-2-1-3-5-8-16/h12,18H,1-11H2
• InChIKey: UWIQPQOUDSAOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(azocan-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[2-(azocan-1-yl)ethyl]-1,2,4-triazol-1-yl}ethanol
• Synonyms: 2-[5-(2-azocan-1-ylethyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.312322
• LogD (pH = 7.4): -0.8884347
• Log P: 1.0155636
• Molar Refractivity: 84.3409 cm^3
• Polarizability: 27.77123 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -1.15
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 5