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

• ChemBase ID: 858932
• Molecular Formular: C14H26N4O2S
• Molecular Mass: 314.44684
• Monoisotopic Mass: 314.17764709
• SMILES: n1(ncc(c1)CN1CCN(CCS(=O)(=O)C)CC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C14H26N4O2S/c1-13(2)18-12-14(10-15-18)11-17-6-4-16(5-7-17)8-9-21(3,19)20/h10,12-13H,4-9,11H2,1-3H3
• InChIKey: CUFRMHQLTIMQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0124229
• LogD (pH = 7.4): -0.37615114
• Log P: -0.35730228
• Molar Refractivity: 96.789 cm^3
• Polarizability: 33.81767 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: -1.12
• LOG S: 0.47
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6