4-(4-phenyl-1H-pyrazol-5-yl)-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase ID: 674898
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H24N4OS/c1-2-6-19-23-18(14-27-19)21(26)25-11-9-16(10-12-25)20-17(13-22-24-20)15-7-4-3-5-8-15/h3-5,7-8,13-14,16H,2,6,9-12H2,1H3,(H,22,24)
• InChIKey: PZEFTNRKOHFSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6486278
• LogD (pH = 7.4): 3.6486957
• Log P: 3.6486964
• Molar Refractivity: 108.9985 cm^3
• Polarizability: 42.2184 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: 2.98
• LOG S: -4.51
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5