(3S,4S)-1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 348842
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1(C(=O)c2c(n[nH]c2)CC)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c[nH]nc1CC
• InChI: InChI=1S/C14H21N3O3/c1-3-5-9-7-17(8-11(9)14(19)20)13(18)10-6-15-16-12(10)4-2/h6,9,11H,3-5,7-8H2,1-2H3,(H,15,16)(H,19,20)/t9-,11-/m1/s1
• InChIKey: WBYGONHGGANIKA-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(3-ethyl-1H-pyrazole-4-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.123761
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.048147198
• LogD (pH = 7.4): -1.6422809
• Log P: 1.4458878
• Molar Refractivity: 75.1361 cm^3
• Polarizability: 28.158134 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.18
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5