2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(methanesulfonylmethyl)pyridine

• ChemBase ID: 607376
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(c([nH]nc1C)C)c1ncc(CS(=O)(=O)C)cc1
• Canonical SMILES: Cc1[nH]nc(c1c1ccc(cn1)CS(=O)(=O)C)C
• InChI: InChI=1S/C12H15N3O2S/c1-8-12(9(2)15-14-8)11-5-4-10(6-13-11)7-18(3,16)17/h4-6H,7H2,1-3H3,(H,14,15)
• InChIKey: LNGARYNWZMSJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(methanesulfonylmethyl)pyridine
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-(methanesulfonylmethyl)pyridine
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-[(methylsulfonyl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.02377486
• LogD (pH = 7.4): 0.026178584
• Log P: 0.026209336
• Molar Refractivity: 71.0985 cm^3
• Polarizability: 28.566458 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: 0.32
• LOG S: -1.41
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3