(2S)-2-acetamido-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase ID: 762384
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)[C@@H](NC(=O)C)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)[C@@H](NC(=O)C)C)C)CC
• InChI: InChI=1S/C14H24N4O2/c1-6-12(7-2)18-13(8-9(3)17-18)16-14(20)10(4)15-11(5)19/h8,10,12H,6-7H2,1-5H3,(H,15,19)(H,16,20)/t10-/m0/s1
• InChIKey: MTWQKVPJMXODOH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC Traditional name: (2S)-2-acetamido-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]propanamide
• Synonyms: (2S)-2-(acetylamino)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.1408024
• LogD (pH = 7.4): 1.1413765
• Log P: 1.1413862
• Molar Refractivity: 89.182 cm^3
• Polarizability: 29.662882 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.628527
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.21
• LOG S: -2.27
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2