3-acetamido-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase ID: 671065
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(c1cc(NC(=O)C)ccc1)N(CCCn1nccc1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C16H20N4O2/c1-13(21)18-15-7-3-6-14(12-15)16(22)19(2)9-5-11-20-10-4-8-17-20/h3-4,6-8,10,12H,5,9,11H2,1-2H3,(H,18,21)
• InChIKey: OXFRIJVJBWCFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-acetamido-N-methyl-N-[3-(pyrazol-1-yl)propyl]benzamide
• Synonyms: 3-(acetylamino)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7983531
• LogD (pH = 7.4): 0.7984875
• Log P: 0.7984893
• Molar Refractivity: 97.6506 cm^3
• Polarizability: 31.817265 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: 3
• H Donor: 1
• Log P: 0.12
• LOG S: -2.8
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6