N-[2-methoxy-4-(3-methyl-1H-pyrazol-1-yl)phenyl]acetamide

• ChemBase ID: 324723
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(nc(cc1)C)c1cc(c(NC(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C)n1ccc(n1)C
• InChI: InChI=1S/C13H15N3O2/c1-9-6-7-16(15-9)11-4-5-12(14-10(2)17)13(8-11)18-3/h4-8H,1-3H3,(H,14,17)
• InChIKey: XEPKHJAAKCWMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-4-(3-methyl-1H-pyrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-methoxy-4-(3-methylpyrazol-1-yl)phenyl]acetamide
• Synonyms: N-[2-methoxy-4-(3-methyl-1H-pyrazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2700319
• LogD (pH = 7.4): 1.2704675
• Log P: 1.2704736
• Molar Refractivity: 70.3374 cm^3
• Polarizability: 26.562658 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.270287

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.33
• LOG S: -2.13
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3