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

• ChemBase ID: 743034
• Molecular Formular: C15H20N4OS2
• Molecular Mass: 336.4755
• Monoisotopic Mass: 336.10785328
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C15H20N4OS2/c1-3-10-7-16-18-13(10)11-5-4-6-19(8-11)14(20)12-9-22-15(17-12)21-2/h7,9,11H,3-6,8H2,1-2H3,(H,16,18)
• InChIKey: DZTDAWKSOVMLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0451794
• LogD (pH = 7.4): 3.045314
• Log P: 3.0453157
• Molar Refractivity: 91.9693 cm^3
• Polarizability: 34.389355 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: 1.65
• LOG S: -3.06
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4