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

• ChemBase ID: 592266
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S1(=O)(=O)CC(N(Cc2cc(n3nc(cc3C)C)ccc2)CCO)CC1
• Canonical SMILES: OCCN(C1CCS(=O)(=O)C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H25N3O3S/c1-14-10-15(2)21(19-14)17-5-3-4-16(11-17)12-20(7-8-22)18-6-9-25(23,24)13-18/h3-5,10-11,18,22H,6-9,12-13H2,1-2H3
• InChIKey: BNOMZQBTZLMMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.591978
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9159235
• LogD (pH = 7.4): 0.3202672
• Log P: 0.42137417
• Molar Refractivity: 99.5469 cm^3
• Polarizability: 39.408115 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -2.12
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6