3-{1-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 435990
• Molecular Formular: C10H14N6O2
• Molecular Mass: 250.25716
• Monoisotopic Mass: 250.11782372
• SMILES: [nH]1c(n[nH]c1=O)C(Nc1oc(nn1)C1CCC1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)Nc1nnc(o1)C1CCC1
• InChI: InChI=1S/C10H14N6O2/c1-5(7-12-9(17)15-13-7)11-10-16-14-8(18-10)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,11,16)(H2,12,13,15,17)
• InChIKey: JGCNRQHWBHGKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.177306
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.16852514
• LogD (pH = 7.4): 0.105797954
• Log P: 0.16937815
• Molar Refractivity: 64.192 cm^3
• Polarizability: 23.020285 Å^3
• Polar Surface Area: 104.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.75
• LOG S: -1.37
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 4