N-ethyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase ID: 627800
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1nc(on1)CCC)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Cn1ncn2c(c1=O)ccc2)CC
• InChI: InChI=1S/C16H20N6O3/c1-3-6-14-18-13(19-25-14)9-20(4-2)15(23)10-22-16(24)12-7-5-8-21(12)11-17-22/h5,7-8,11H,3-4,6,9-10H2,1-2H3
• InChIKey: NMRROWNHSFIWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC Traditional name: N-ethyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• Synonyms: N-ethyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.536677
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1682214
• LogD (pH = 7.4): 1.1683639
• Log P: 1.1683657
• Molar Refractivity: 91.0587 cm^3
• Polarizability: 33.39305 Å^3
• Polar Surface Area: 96.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.39
• LOG S: -2.04
• Polar Surface Area: 98.53 Å^2
• Rotatable Bonds: 7