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

• ChemBase ID: 639351
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(=O)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CC(=O)CCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C21H26N4O3/c1-15-5-3-4-6-18(15)21(28)23-19-9-12-22-25(19)17-10-13-24(14-11-17)20(27)8-7-16(2)26/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: OURFPICXNQCLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5038214
• LogD (pH = 7.4): 1.5038909
• Log P: 1.5038918
• Molar Refractivity: 118.9561 cm^3
• Polarizability: 40.49493 Å^3
• Polar Surface Area: 84.3 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: 0.5
• LOG S: -4.75
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6