4-({3-[3-(4-methanesulfonylphenyl)phenyl]-1H-pyrazol-1-yl}methyl)pyridine

• ChemBase ID: 670765
• Molecular Formular: C22H19N3O2S
• Molecular Mass: 389.47016
• Monoisotopic Mass: 389.11979786
• SMILES: S(=O)(=O)(c1ccc(c2cc(c3nn(cc3)Cc3ccncc3)ccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1cccc(c1)c1ccn(n1)Cc1ccncc1
• InChI: InChI=1S/C22H19N3O2S/c1-28(26,27)21-7-5-18(6-8-21)19-3-2-4-20(15-19)22-11-14-25(24-22)16-17-9-12-23-13-10-17/h2-15H,16H2,1H3
• InChIKey: DMPGDUNZIJHAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[3-(4-methanesulfonylphenyl)phenyl]-1H-pyrazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 4-({3-[3-(4-methanesulfonylphenyl)phenyl]pyrazol-1-yl}methyl)pyridine
• Synonyms: 4-({3-[4'-(methylsulfonyl)-3-biphenylyl]-1H-pyrazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698496
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2463381
• LogD (pH = 7.4): 3.4254978
• Log P: 3.4285161
• Molar Refractivity: 121.3211 cm^3
• Polarizability: 45.519783 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -3.19
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5