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

• ChemBase ID: 462103
• Molecular Formular: C12H19N7O2
• Molecular Mass: 293.32496
• Monoisotopic Mass: 293.16002288
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1nc([nH]n1)N)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C12H19N7O2/c1-7(2)11-14-9(18-21-11)6-19(3)10(20)5-4-8-15-12(13)17-16-8/h7H,4-6H2,1-3H3,(H3,13,15,16,17)
• InChIKey: RRZNKXVRZFNWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.91433376
• LogD (pH = 7.4): 0.9103756
• Log P: 0.94641316
• Molar Refractivity: 78.608 cm^3
• Polarizability: 28.09002 Å^3
• Polar Surface Area: 126.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.07
• LOG S: -1.74
• Polar Surface Area: 126.82 Å^2
• Rotatable Bonds: 6