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

• ChemBase ID: 699481
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• 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/C17H28N4O3S/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/h13-14H,2-12H2,1H3,(H,18,19)
• InChIKey: DSWBYGKTKFAVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.188351
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2630534
• LogD (pH = 7.4): 0.34587073
• Log P: 0.34710672
• Molar Refractivity: 98.5284 cm^3
• Polarizability: 38.12512 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: 0.52
• LOG S: -2.33
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5