1-(ethanesulfonyl)-4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase ID: 556606
• Molecular Formular: C16H28N4O3S
• Molecular Mass: 356.48352
• Monoisotopic Mass: 356.18821178
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(S(=O)(=O)CC)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)S(=O)(=O)CC)CC(C)C
• InChI: InChI=1S/C16H28N4O3S/c1-5-20-15(12-14(17-20)11-13(3)4)16(21)18-7-9-19(10-8-18)24(22,23)6-2/h12-13H,5-11H2,1-4H3
• InChIKey: HRZFDEIFUXOODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine
• Synonyms: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(ethylsulfonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61737216
• LogD (pH = 7.4): 0.61745006
• Log P: 0.6174511
• Molar Refractivity: 105.622 cm^3
• Polarizability: 36.556488 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.67
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5