1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase ID: 789064
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(C(=O)N2CCN(CC2)CCSC)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C18H24N4O2S/c1-24-17-6-4-3-5-16(17)22-14-15(13-19-22)18(23)21-9-7-20(8-10-21)11-12-25-2/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: LWWAQTDFTLYVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41620222
• LogD (pH = 7.4): 1.7172666
• Log P: 1.8388742
• Molar Refractivity: 102.9307 cm^3
• Polarizability: 39.512794 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.44