1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase ID: 396455
• Molecular Formular: C13H19ClN6O
• Molecular Mass: 310.78256
• Monoisotopic Mass: 310.13088694
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C13H19ClN6O/c1-9-13(14)11(17-16-9)7-19-3-5-20(6-4-19)8-12-15-10(2)21-18-12/h3-8H2,1-2H3,(H,16,17)
• InChIKey: MPXRSVAVOVNOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC Traditional name: 1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• Synonyms: 1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.743321
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.441162
• LogD (pH = 7.4): 0.89455384
• Log P: 0.9048693
• Molar Refractivity: 82.7921 cm^3
• Polarizability: 30.709925 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.46
• LOG S: -0.84
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 4