2-methyl-N-{1-[1-(pent-4-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 597576
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC=C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: C=CCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H26N4O2/c1-3-4-9-20(26)24-14-11-17(12-15-24)25-19(10-13-22-25)23-21(27)18-8-6-5-7-16(18)2/h3,5-8,10,13,17H,1,4,9,11-12,14-15H2,2H3,(H,23,27)
• InChIKey: DCDFSMUKWQTWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{1-[1-(pent-4-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methyl-N-{2-[1-(pent-4-enoyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-methyl-N-{1-[1-(4-pentenoyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.635018
• LogD (pH = 7.4): 2.6350877
• Log P: 2.6350887
• Molar Refractivity: 118.3847 cm^3
• Polarizability: 40.16468 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: 1.09
• LOG S: -5.3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6