1-(2-methanesulfonylethyl)-4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase ID: 617421
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-25(23,24)12-11-20-7-9-21(10-8-20)17(22)15-13-18-19-16(15)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,18,19)
• InChIKey: AWIBBPRSXUURJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-4-(3-phenyl-1H-pyrazole-4-carbonyl)piperazine
• Synonyms: 1-[2-(methylsulfonyl)ethyl]-4-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.798999
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.017834894
• LogD (pH = 7.4): 0.13344306
• Log P: 0.13531002
• Molar Refractivity: 97.4989 cm^3
• Polarizability: 38.788956 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.39
• LOG S: -2.82
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5