2-ethoxy-5-(4-methyl-1H-pyrazol-1-yl)benzamide

• ChemBase ID: 765407
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(ncc(c1)C)c1cc(C(=O)N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(=O)N)n1ncc(c1)C
• InChI: InChI=1S/C13H15N3O2/c1-3-18-12-5-4-10(6-11(12)13(14)17)16-8-9(2)7-15-16/h4-8H,3H2,1-2H3,(H2,14,17)
• InChIKey: XFICJWNGQDGSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(4-methyl-1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: 2-ethoxy-5-(4-methylpyrazol-1-yl)benzamide
• Synonyms: 2-ethoxy-5-(4-methyl-1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.779436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6222098
• LogD (pH = 7.4): 1.6222622
• Log P: 1.6222627
• Molar Refractivity: 69.7511 cm^3
• Polarizability: 26.360044 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -2.65
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4