1-(2-methanesulfonylethyl)-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazine

• ChemBase ID: 454300
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: S(=O)(=O)(CCN1CCN(Cc2c(cc(n3nccc3)cc2)C)CC1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCN(CC1)CCS(=O)(=O)C)n1cccn1
• InChI: InChI=1S/C18H26N4O2S/c1-16-14-18(22-7-3-6-19-22)5-4-17(16)15-21-10-8-20(9-11-21)12-13-25(2,23)24/h3-7,14H,8-13,15H2,1-2H3
• InChIKey: HSNMVNPJHAMLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazine
• Synonyms: 1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-[2-(methylsulfonyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08002385
• LogD (pH = 7.4): 0.9784108
• Log P: 1.0406946
• Molar Refractivity: 102.1211 cm^3
• Polarizability: 40.39442 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.41
• LOG S: -1.19
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6