N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-acetamidobutanamide

• ChemBase ID: 643746
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)CCCNC(=O)C
• Canonical SMILES: CCC(n1nccc1NC(=O)CCCNC(=O)C)C
• InChI: InChI=1S/C13H22N4O2/c1-4-10(2)17-12(7-9-15-17)16-13(19)6-5-8-14-11(3)18/h7,9-10H,4-6,8H2,1-3H3,(H,14,18)(H,16,19)
• InChIKey: DTEMRVPDJDQLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-4-acetamidobutanamide
• IUPAC Traditional name: 4-acetamido-N-[2-(sec-butyl)pyrazol-3-yl]butanamide
• Synonyms: 4-(acetylamino)-N-(1-sec-butyl-1H-pyrazol-5-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522811
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.444328
• LogD (pH = 7.4): 0.44440207
• Log P: 0.44440332
• Molar Refractivity: 85.027 cm^3
• Polarizability: 27.906317 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.65
• LOG S: -1.7
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7