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

• ChemBase ID: 670187
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: c1(C(=O)N2CCC(c3c(c4c(C)cccc4)cn[nH]3)CC2)c(ncs1)C
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)C(=O)c1scnc1C
• InChI: InChI=1S/C20H22N4OS/c1-13-5-3-4-6-16(13)17-11-22-23-18(17)15-7-9-24(10-8-15)20(25)19-14(2)21-12-26-19/h3-6,11-12,15H,7-10H2,1-2H3,(H,22,23)
• InChIKey: ZJGPUCZUHRMOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7718277
• LogD (pH = 7.4): 2.7719069
• Log P: 2.771908
• Molar Refractivity: 105.1187 cm^3
• Polarizability: 40.30006 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.73
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3