N-[(3S,4R)-1-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 758727
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)NC(=O)C)cc(=O)[nH][nH]1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C13H20N4O3/c1-3-4-9-6-17(7-11(9)14-8(2)18)13(20)10-5-12(19)16-15-10/h5,9,11H,3-4,6-7H2,1-2H3,(H,14,18)(H2,15,16,19)/t9-,11-/m1/s1
• InChIKey: IINHHJXRFGYIGH-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9259067
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7893546
• LogD (pH = 7.4): -2.4024658
• Log P: -1.2002679
• Molar Refractivity: 84.1411 cm^3
• Polarizability: 27.821066 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.9
• LOG S: -1.79
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 4