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

• ChemBase ID: 758936
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: n1nc2c(n1CCCNc1oc(nn1)CC)cccc2
• Canonical SMILES: CCc1nnc(o1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C13H16N6O/c1-2-12-16-17-13(20-12)14-8-5-9-19-11-7-4-3-6-10(11)15-18-19/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,17)
• InChIKey: GHGGLCLMMJNKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.152113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2486976
• LogD (pH = 7.4): 1.2486999
• Log P: 1.2487073
• Molar Refractivity: 87.8888 cm^3
• Polarizability: 28.666012 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: 1.61
• LOG S: -2.47
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6