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

• ChemBase ID: 470118
• Molecular Formular: C14H16N8O2
• Molecular Mass: 328.32924
• Monoisotopic Mass: 328.13962179
• SMILES: n1c(noc1CN(C(=O)CCc1nc([nH]n1)N)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H16N8O2/c1-22(12(23)5-4-10-17-14(15)20-19-10)8-11-18-13(21-24-11)9-3-2-6-16-7-9/h2-3,6-7H,4-5,8H2,1H3,(H3,15,17,19,20)
• InChIKey: MWGRVWJYMHAJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454681
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.33249894
• LogD (pH = 7.4): 0.33424333
• Log P: 0.37035418
• Molar Refractivity: 98.0364 cm^3
• Polarizability: 31.982615 Å^3
• Polar Surface Area: 139.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.52
• LOG S: -2.46
• Polar Surface Area: 139.71 Å^2
• Rotatable Bonds: 6