N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-butoxyacetamide

• ChemBase ID: 757771
• Molecular Formular: C13H23N3O2
• Molecular Mass: 253.34062
• Monoisotopic Mass: 253.17902699
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)Nc1ccnn1C(CC)C
• InChI: InChI=1S/C13H23N3O2/c1-4-6-9-18-10-13(17)15-12-7-8-14-16(12)11(3)5-2/h7-8,11H,4-6,9-10H2,1-3H3,(H,15,17)
• InChIKey: MSKZRVHICQUDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2-butoxyacetamide
• IUPAC Traditional name: 2-butoxy-N-[2-(sec-butyl)pyrazol-3-yl]acetamide
• Synonyms: 2-butoxy-N-(1-sec-butyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.878685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1737187
• LogD (pH = 7.4): 2.1737878
• Log P: 2.17379
• Molar Refractivity: 83.0961 cm^3
• Polarizability: 27.37161 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.0
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 8