3-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 795526
• Molecular Formular: C24H29N3O3S
• Molecular Mass: 439.57036
• Monoisotopic Mass: 439.1929628
• SMILES: n1(nc(c(c1)CN(C1CS(=O)(=O)CC1)CCO)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C24H29N3O3S/c1-18-8-9-19(2)23(14-18)27-16-21(24(25-27)20-6-4-3-5-7-20)15-26(11-12-28)22-10-13-31(29,30)17-22/h3-9,14,16,22,28H,10-13,15,17H2,1-2H3
• InChIKey: SFIBZFJMWMCMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(2-hydroxyethyl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-[{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(1,1-dioxidotetrahydro-3-thienyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.092122
• LogD (pH = 7.4): 3.0965934
• Log P: 3.150361
• Molar Refractivity: 124.6523 cm^3
• Polarizability: 50.3765 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.18
• LOG S: -3.84
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7