4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 671419
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)CC(C)C)C)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C14H24N4O3S/c1-5-17-10-13(8-15-17)22(20,21)18-7-6-16(9-11(2)3)14(19)12(18)4/h8,10-12H,5-7,9H2,1-4H3
• InChIKey: QYRZQZIQZQZGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 4-(1-ethylpyrazol-4-ylsulfonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one
• Synonyms: 4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1-isobutyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.177042
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5712295
• LogD (pH = 7.4): 0.571232
• Log P: 0.571232
• Molar Refractivity: 95.6306 cm^3
• Polarizability: 33.148243 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -2.77
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 4