3-(4-methyl-1H-pyrazol-5-yl)-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}piperidine

• ChemBase ID: 462332
• Molecular Formular: C16H18N4O3S2
• Molecular Mass: 378.46912
• Monoisotopic Mass: 378.08203246
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)N1CC(c2c(cn[nH]2)C)CCC1
• Canonical SMILES: Cc1cn[nH]c1C1CCCN(C1)S(=O)(=O)c1ccc(s1)c1nocc1
• InChI: InChI=1S/C16H18N4O3S2/c1-11-9-17-18-16(11)12-3-2-7-20(10-12)25(21,22)15-5-4-14(24-15)13-6-8-23-19-13/h4-6,8-9,12H,2-3,7,10H2,1H3,(H,17,18)
• InChIKey: DAPFZJOLJJXKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-pyrazol-5-yl)-1-{[5-(1,2-oxazol-3-yl)thiophen-2-yl]sulfonyl}piperidine
• IUPAC Traditional name: 3-(4-methyl-2H-pyrazol-3-yl)-1-[5-(1,2-oxazol-3-yl)thiophen-2-ylsulfonyl]piperidine
• Synonyms: 1-{[5-(3-isoxazolyl)-2-thienyl]sulfonyl}-3-(4-methyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3396473
• LogD (pH = 7.4): 2.3397906
• Log P: 2.3397925
• Molar Refractivity: 95.6352 cm^3
• Polarizability: 37.938103 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.67
• LOG S: -4.98
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 3