3-(azocan-1-yl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

• ChemBase ID: 697459
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: c1(nnc([nH]1)C)C(NC(=O)CCN1CCCCCCC1)C
• Canonical SMILES: CC(c1nnc([nH]1)C)NC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C15H27N5O/c1-12(15-17-13(2)18-19-15)16-14(21)8-11-20-9-6-4-3-5-7-10-20/h12H,3-11H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: DORBKKFWLDCEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azocan-1-yl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(azocan-1-yl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide
• Synonyms: 3-azocan-1-yl-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.483126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.986869
• LogD (pH = 7.4): -2.0629048
• Log P: -0.004880987
• Molar Refractivity: 84.8802 cm^3
• Polarizability: 32.13543 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.34
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5