N-tert-butyl-2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoacetamide

• ChemBase ID: 442556
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)C(=O)NC(C)(C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H25FN4O2/c1-20(2,3)23-18(26)19(27)25-10-4-5-14(12-25)17-16(11-22-24-17)13-6-8-15(21)9-7-13/h6-9,11,14H,4-5,10,12H2,1-3H3,(H,22,24)(H,23,26)
• InChIKey: BSIFRVRVCUUEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoacetamide
• IUPAC Traditional name: N-tert-butyl-2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoacetamide
• Synonyms: N-(tert-butyl)-2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.760835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0961895
• LogD (pH = 7.4): 2.0962532
• Log P: 2.0962555
• Molar Refractivity: 102.26 cm^3
• Polarizability: 39.68389 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.8
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4