5-(methanesulfonylmethyl)-2-[3-(1H-pyrazol-5-yl)phenyl]pyridine

• ChemBase ID: 321413
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: S(=O)(=O)(Cc1cnc(c2cc(c3[nH]ncc3)ccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C16H15N3O2S/c1-22(20,21)11-12-5-6-15(17-10-12)13-3-2-4-14(9-13)16-7-8-18-19-16/h2-10H,11H2,1H3,(H,18,19)
• InChIKey: JQABCHHOHIZGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methanesulfonylmethyl)-2-[3-(1H-pyrazol-5-yl)phenyl]pyridine
• IUPAC Traditional name: 5-(methanesulfonylmethyl)-2-[3-(2H-pyrazol-3-yl)phenyl]pyridine
• Synonyms: 5-[(methylsulfonyl)methyl]-2-[3-(1H-pyrazol-5-yl)phenyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.96781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2476797
• LogD (pH = 7.4): 1.2623029
• Log P: 1.2625043
• Molar Refractivity: 86.371 cm^3
• Polarizability: 36.004585 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.67
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4