N,N-diethyl-2-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase ID: 509068
• Molecular Formular: C13H20N6O2
• Molecular Mass: 292.3369
• Monoisotopic Mass: 292.16477391
• SMILES: n1c(c2nnn(c2)CC(=O)N(CC)CC)onc1C(C)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)c1onc(n1)C(C)C)CC
• InChI: InChI=1S/C13H20N6O2/c1-5-18(6-2)11(20)8-19-7-10(15-17-19)13-14-12(9(3)4)16-21-13/h7,9H,5-6,8H2,1-4H3
• InChIKey: PASWPPBBDDHWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6721001
• LogD (pH = 7.4): 1.6721002
• Log P: 1.6721002
• Molar Refractivity: 99.6873 cm^3
• Polarizability: 29.437943 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.47
• LOG S: -1.73
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6