1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase ID: 407842
• Molecular Formular: C17H23ClN4S
• Molecular Mass: 350.90932
• Monoisotopic Mass: 350.13319544
• SMILES: n1(ncc(c1)CN1CCN(CC1)CCSC)c1c(Cl)cccc1
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H23ClN4S/c1-23-11-10-20-6-8-21(9-7-20)13-15-12-19-22(14-15)17-5-3-2-4-16(17)18/h2-5,12,14H,6-11,13H2,1H3
• InChIKey: WFYMQIQRPVPJDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC Traditional name: 1-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}-4-[2-(methylsulfanyl)ethyl]piperazine
• Synonyms: 1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-[2-(methylthio)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67114043
• LogD (pH = 7.4): 2.4439168
• Log P: 3.2439945
• Molar Refractivity: 100.9432 cm^3
• Polarizability: 39.400665 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -3.0
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6