3-[methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 536803
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: S1(=O)(=O)CC(N(Cc2c(n[nH]c2)c2ccc(cc2)c2ccccc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-24(20-11-12-27(25,26)15-20)14-19-13-22-23-21(19)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,13,20H,11-12,14-15H2,1H3,(H,22,23)
• InChIKey: OWKPCVYYIGTDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[methyl({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• Synonyms: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-3-thiophenamine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4266981
• LogD (pH = 7.4): 2.5951042
• Log P: 2.6792111
• Molar Refractivity: 108.7395 cm^3
• Polarizability: 45.10424 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.19
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5