3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase ID: 746749
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)CC)CCC1)c1c(nccc1)SC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C17H22N4OS/c1-3-12-10-19-20-15(12)13-6-5-9-21(11-13)17(22)14-7-4-8-18-16(14)23-2/h4,7-8,10,13H,3,5-6,9,11H2,1-2H3,(H,19,20)
• InChIKey: DSUPTZKXVZYBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC Traditional name: 3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• Synonyms: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-(methylthio)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6927955
• LogD (pH = 7.4): 2.6932027
• Log P: 2.6932077
• Molar Refractivity: 95.8162 cm^3
• Polarizability: 35.656002 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.4
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4