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

• ChemBase ID: 582532
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: n1nn(cn1)CCCC(=O)NCc1c(N2CCCCCCC2)nccc1
• Canonical SMILES: O=C(NCc1cccnc1N1CCCCCCC1)CCCn1cnnn1
• InChI: InChI=1S/C18H27N7O/c26-17(9-7-13-25-15-21-22-23-25)20-14-16-8-6-10-19-18(16)24-11-4-2-1-3-5-12-24/h6,8,10,15H,1-5,7,9,11-14H2,(H,20,26)
• InChIKey: FSRHFJMRBUQDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC Traditional name: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• Synonyms: N-[(2-azocan-1-ylpyridin-3-yl)methyl]-4-(1H-tetrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277568
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0239228
• LogD (pH = 7.4): 1.6974956
• Log P: 1.721908
• Molar Refractivity: 114.3343 cm^3
• Polarizability: 37.823303 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.43
• LOG S: -3.03
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7