N-{1-[1-(but-2-ynoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenylpropanamide

• ChemBase ID: 513370
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n(ncc1)C1CCN(C(=O)C#CC)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-6-21(27)24-15-12-18(13-16-24)25-19(11-14-22-25)23-20(26)10-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,9-10,12-13,15-16H2,1H3,(H,23,26)
• InChIKey: LVVTWFBTRCSOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.502387
• LogD (pH = 7.4): 2.5024605
• Log P: 2.5024617
• Molar Refractivity: 116.764 cm^3
• Polarizability: 39.411636 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -6.59
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6