N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-acetamido-3-methylbutanamide

• ChemBase ID: 695730
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: c1(NC(=O)C(NC(=O)C)C(C)C)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)C(C(C)C)NC(=O)C)C
• InChI: InChI=1S/C15H26N4O2/c1-6-7-8-19-14(11(4)9-16-19)18-15(21)13(10(2)3)17-12(5)20/h9-10,13H,6-8H2,1-5H3,(H,17,20)(H,18,21)
• InChIKey: DRLCEOCJCFLZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-acetamido-3-methylbutanamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-2-acetamido-3-methylbutanamide
• Synonyms: 2-(acetylamino)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9163393
• LogD (pH = 7.4): 1.9164013
• Log P: 1.9164039
• Molar Refractivity: 94.2855 cm^3
• Polarizability: 31.50159 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: 1.18
• LOG S: -2.35
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7