N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-3-methylbutanamide

• ChemBase ID: 747167
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(C(=O)NCc1c(C)n[nH]c1C)C(C)C
• InChI: InChI=1S/C13H22N4O2/c1-7(2)12(15-10(5)18)13(19)14-6-11-8(3)16-17-9(11)4/h7,12H,6H2,1-5H3,(H,14,19)(H,15,18)(H,16,17)
• InChIKey: CYHWGTPGIVYAHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-3-methylbutanamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-3-methylbutanamide
• Synonyms: N~2~-acetyl-N~1~-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730564
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.098875016
• LogD (pH = 7.4): -0.096084945
• Log P: -0.09604744
• Molar Refractivity: 73.6968 cm^3
• Polarizability: 27.836447 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.33
• LOG S: -2.73
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 5