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

• ChemBase ID: 690105
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: n1(nc(cc1C)C)CC(Nc1oc(nn1)CCC)C
• Canonical SMILES: CCCc1nnc(o1)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C13H21N5O/c1-5-6-12-15-16-13(19-12)14-10(3)8-18-11(4)7-9(2)17-18/h7,10H,5-6,8H2,1-4H3,(H,14,16)
• InChIKey: FUELCFAUBYMOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.732386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3540047
• LogD (pH = 7.4): 1.356741
• Log P: 1.3569703
• Molar Refractivity: 87.4717 cm^3
• Polarizability: 27.421148 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.98
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 6