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

• ChemBase ID: 691176
• Molecular Formular: C13H20ClN5O
• Molecular Mass: 297.7838
• Monoisotopic Mass: 297.13563797
• SMILES: n1n(c(c(c1C)Cl)C)CCCNc1oc(nn1)CCC
• Canonical SMILES: CCCc1nnc(o1)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H20ClN5O/c1-4-6-11-16-17-13(20-11)15-7-5-8-19-10(3)12(14)9(2)18-19/h4-8H2,1-3H3,(H,15,17)
• InChIKey: AOFLOYLUGIMYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.132825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6038492
• LogD (pH = 7.4): 1.6043851
• Log P: 1.6043998
• Molar Refractivity: 92.7231 cm^3
• Polarizability: 29.371092 Å^3
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -3.93
• Polar Surface Area: 68.77 Å^2
• Rotatable Bonds: 7