N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase ID: 825394
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#CC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C#CC
• InChI: InChI=1S/C21H24N4O3/c1-3-7-19(26)24-14-11-17(12-15-24)25-18(10-13-22-25)23-21(27)20(28-2)16-8-5-4-6-9-16/h4-6,8-10,13,17,20H,11-12,14-15H2,1-2H3,(H,23,27)
• InChIKey: LQVRDUSPTQEWBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-{2-[1-(but-2-ynoyl)piperidin-4-yl]pyrazol-3-yl}-2-methoxy-2-phenylacetamide
• Synonyms: N-{1-[1-(2-butynoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9857913
• LogD (pH = 7.4): 1.9858582
• Log P: 1.9858611
• Molar Refractivity: 118.2524 cm^3
• Polarizability: 40.1117 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -5.51
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5