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

• ChemBase ID: 342085
• Molecular Formular: C18H20N4OS2
• Molecular Mass: 372.5076
• Monoisotopic Mass: 372.10785328
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C18H20N4OS2/c1-2-12-9-19-21-16(12)13-5-3-7-22(10-13)18(23)14-11-25-17(20-14)15-6-4-8-24-15/h4,6,8-9,11,13H,2-3,5,7,10H2,1H3,(H,19,21)
• InChIKey: LCDGANHIEUJQPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5346303
• LogD (pH = 7.4): 3.5347652
• Log P: 3.534767
• Molar Refractivity: 111.7286 cm^3
• Polarizability: 38.41168 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: 2.71
• LOG S: -4.22
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4