N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(4-propanoylphenoxy)acetamide

• ChemBase ID: 597322
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1[nH]c(cc1C)CC(NC(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-17(22)14-5-7-16(8-6-14)24-11-18(23)19-12(2)9-15-10-13(3)20-21-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: JBWUOOXOSYZVMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(4-propanoylphenoxy)acetamide
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(4-propanoylphenoxy)acetamide
• Synonyms: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-(4-propionylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5237126
• LogD (pH = 7.4): 1.5250211
• Log P: 1.5250379
• Molar Refractivity: 92.4076 cm^3
• Polarizability: 35.16713 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.0
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 8