N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-ethyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 651631
• Molecular Formular: C11H18N6O
• Molecular Mass: 250.30022
• Monoisotopic Mass: 250.15420923
• SMILES: n1c(n(nc1C)CCCNc1oc(nn1)CC)C
• Canonical SMILES: CCc1nnc(o1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C11H18N6O/c1-4-10-14-15-11(18-10)12-6-5-7-17-9(3)13-8(2)16-17/h4-7H2,1-3H3,(H,12,15)
• InChIKey: PTZQMUUDXICZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethyl-1,3,4-oxadiazol-2-amine
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-ethyl-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1521225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27984986
• LogD (pH = 7.4): 0.2807875
• Log P: 0.280807
• Molar Refractivity: 81.8153 cm^3
• Polarizability: 24.748016 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -2.09
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6