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

• ChemBase ID: 678644
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H24N4OS/c1-2-16-12-22-24-20(16)17-9-6-10-25(13-17)21(26)18-14-27-19(23-18)11-15-7-4-3-5-8-15/h3-5,7-8,12,14,17H,2,6,9-11,13H2,1H3,(H,22,24)
• InChIKey: YMMPBSIAHKRLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6901155
• LogD (pH = 7.4): 3.6902516
• Log P: 3.6902533
• Molar Refractivity: 108.8997 cm^3
• Polarizability: 40.79107 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.26
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5