1-{[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}azocane

• ChemBase ID: 691498
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: n1(c(nc(n1)C)CN1CCCCCCC1)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)CN1CCCCCCC1)c1ccccn1
• InChI: InChI=1S/C16H23N5/c1-14-18-16(13-20-11-7-3-2-4-8-12-20)21(19-14)15-9-5-6-10-17-15/h5-6,9-10H,2-4,7-8,11-13H2,1H3
• InChIKey: UFVXGUVGKROERD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}azocane
• IUPAC Traditional name: 1-{[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}azocane
• Synonyms: 1-[(3-methyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.907698
• LogD (pH = 7.4): 2.5732815
• Log P: 2.9634979
• Molar Refractivity: 85.5885 cm^3
• Polarizability: 32.24624 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -2.6
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3