N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 843161
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: n1(C(C(=O)NCc2c(N3CCCCCCC3)nccc2)C)ncnc1
• Canonical SMILES: CC(n1ncnc1)C(=O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C18H26N6O/c1-15(24-14-19-13-22-24)18(25)21-12-16-8-7-9-20-17(16)23-10-5-3-2-4-6-11-23/h7-9,13-15H,2-6,10-12H2,1H3,(H,21,25)
• InChIKey: FVISKYFFUMDJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-2-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.080765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.428701
• LogD (pH = 7.4): 2.1024582
• Log P: 2.1268728
• Molar Refractivity: 109.9747 cm^3
• Polarizability: 36.830128 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -3.55
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5