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

• ChemBase ID: 471623
• Molecular Formular: C15H17N7O2
• Molecular Mass: 327.34118
• Monoisotopic Mass: 327.14437282
• SMILES: n1c(noc1CN(C(=O)CCCn1ncnc1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CCCn1cncn1
• InChI: InChI=1S/C15H17N7O2/c1-21(14(23)5-3-7-22-11-17-10-18-22)9-13-19-15(20-24-13)12-4-2-6-16-8-12/h2,4,6,8,10-11H,3,5,7,9H2,1H3
• InChIKey: FSLVLQYPGQTFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.056774203
• LogD (pH = 7.4): 0.06272263
• Log P: 0.06279907
• Molar Refractivity: 109.1 cm^3
• Polarizability: 32.658276 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.17
• LOG S: -2.75
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 7