3-(4-{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 471567
• Molecular Formular: C19H24N4O4S
• Molecular Mass: 404.48326
• Monoisotopic Mass: 404.15182627
• SMILES: S1(=O)(=O)CC(N2CCN(Cc3c(n[nH]c3)c3cc4c(OCO4)cc3)CC2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)N1CCN(CC1)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4S/c24-28(25)8-3-16(12-28)23-6-4-22(5-7-23)11-15-10-20-21-19(15)14-1-2-17-18(9-14)27-13-26-17/h1-2,9-10,16H,3-8,11-13H2,(H,20,21)
• InChIKey: POEQTRQNHRQTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477506
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.47676387
• LogD (pH = 7.4): 0.45793417
• Log P: 0.50233895
• Molar Refractivity: 105.4203 cm^3
• Polarizability: 42.89388 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.33
• LOG S: -0.93
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4