N-[3-(5-amino-1-methyl-1H-pyrazol-4-yl)phenyl]acetamide

• ChemBase ID: 552664
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(c(n(nc1)C)N)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cnn(c1N)C
• InChI: InChI=1S/C12H14N4O/c1-8(17)15-10-5-3-4-9(6-10)11-7-14-16(2)12(11)13/h3-7H,13H2,1-2H3,(H,15,17)
• InChIKey: GUNNBURMIOYKQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(5-amino-1-methylpyrazol-4-yl)phenyl]acetamide
• Synonyms: N-[3-(5-amino-1-methyl-1H-pyrazol-4-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.169549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54475224
• LogD (pH = 7.4): 0.5463857
• Log P: 0.5464067
• Molar Refractivity: 78.9143 cm^3
• Polarizability: 25.857788 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.39
• LOG S: -1.21
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2