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

• ChemBase ID: 575028
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1([nH]c(nn1)CC(=O)OCC)C(NC1CCCCCCC1)C
• Canonical SMILES: CCOC(=O)Cc1nnc([nH]1)C(NC1CCCCCCC1)C
• InChI: InChI=1S/C16H28N4O2/c1-3-22-15(21)11-14-18-16(20-19-14)12(2)17-13-9-7-5-4-6-8-10-13/h12-13,17H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: KUTGRUULECNMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.6566954
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35556492
• LogD (pH = 7.4): 0.6528037
• Log P: 0.7405186
• Molar Refractivity: 86.8166 cm^3
• Polarizability: 33.611706 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -2.14
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7