3-[4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 314285
• Molecular Formular: C15H24N4O3S
• Molecular Mass: 340.44106
• Monoisotopic Mass: 340.15691165
• SMILES: c1(C(=O)N2CCN(C3CS(=O)(=O)CC3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H24N4O3S/c1-2-3-12-10-14(17-16-12)15(20)19-7-5-18(6-8-19)13-4-9-23(21,22)11-13/h10,13H,2-9,11H2,1H3,(H,16,17)
• InChIKey: LRSFUUGAJUZLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[4-(5-propyl-2H-pyrazole-3-carbonyl)piperazin-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-3-thienyl)-4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.766777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7168947
• LogD (pH = 7.4): -0.6043856
• Log P: -0.60089874
• Molar Refractivity: 88.9152 cm^3
• Polarizability: 34.463024 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.34
• LOG S: -1.85
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4