5-(methanesulfonylmethyl)-2-(3-methyl-1H-pyrazol-5-yl)pyridine

• ChemBase ID: 430613
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c1([nH]nc(c1)C)c1ncc(CS(=O)(=O)C)cc1
• Canonical SMILES: Cc1n[nH]c(c1)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C11H13N3O2S/c1-8-5-11(14-13-8)10-4-3-9(6-12-10)7-17(2,15)16/h3-6H,7H2,1-2H3,(H,13,14)
• InChIKey: RZJRZTYIGYXQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.550136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25727317
• LogD (pH = 7.4): -0.25340346
• Log P: -0.25335085
• Molar Refractivity: 65.8263 cm^3
• Polarizability: 26.797657 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.19
• LOG S: -0.87
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3