2-[4-methyl-2-(1H-pyrazol-3-yl)phenoxy]acetamide

• ChemBase ID: 616612
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(c2n[nH]cc2)c(OCC(=O)N)ccc(c1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1c1n[nH]cc1)C
• InChI: InChI=1S/C12H13N3O2/c1-8-2-3-11(17-7-12(13)16)9(6-8)10-4-5-14-15-10/h2-6H,7H2,1H3,(H2,13,16)(H,14,15)
• InChIKey: LAKDRRISBNGOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.565366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3372121
• LogD (pH = 7.4): 1.3372952
• Log P: 1.3372964
• Molar Refractivity: 63.9208 cm^3
• Polarizability: 25.415983 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -1.57
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4