N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-acetamidoacetamide

• ChemBase ID: 785617
• Molecular Formular: C14H15ClN4O2
• Molecular Mass: 306.7475
• Monoisotopic Mass: 306.08835342
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)CNC(=O)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)Cl)CNC(=O)C
• InChI: InChI=1S/C14H15ClN4O2/c1-10(20)16-8-14(21)18-13-5-6-17-19(13)9-11-3-2-4-12(15)7-11/h2-7H,8-9H2,1H3,(H,16,20)(H,18,21)
• InChIKey: TWJIGYQUWKMSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-2-acetamidoacetamide
• IUPAC Traditional name: N-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-2-acetamidoacetamide
• Synonyms: 2-(acetylamino)-N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1668005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.95127106
• LogD (pH = 7.4): 0.9513343
• Log P: 0.9513418
• Molar Refractivity: 91.2986 cm^3
• Polarizability: 30.188505 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -2.47
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5