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

• ChemBase ID: 702260
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H24N4OS/c1-2-7-19-23-18(14-27-19)21(26)25-11-6-10-16(13-25)20-17(12-22-24-20)15-8-4-3-5-9-15/h3-5,8-9,12,14,16H,2,6-7,10-11,13H2,1H3,(H,22,24)
• InChIKey: YGUPXQFGDYCZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.690185
• LogD (pH = 7.4): 3.6902523
• Log P: 3.6902533
• Molar Refractivity: 108.8997 cm^3
• Polarizability: 42.21831 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: 3.0
• LOG S: -4.53
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5