1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 857083
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1n[nH]c2c1CCC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H15N3O3/c16-11-4-7(12(17)18)5-15(11)6-10-8-2-1-3-9(8)13-14-10/h7H,1-6H2,(H,13,14)(H,17,18)
• InChIKey: OWDWHCOERHIAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.991695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6196513
• LogD (pH = 7.4): -3.2630928
• Log P: -0.09537306
• Molar Refractivity: 63.931 cm^3
• Polarizability: 23.919512 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.37
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 3