1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 846533
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C13H19N3O3/c1-13(2,3)10-5-9(14-15-10)7-16-6-8(12(18)19)4-11(16)17/h5,8H,4,6-7H2,1-3H3,(H,14,15)(H,18,19)
• InChIKey: TYLJNGFNEKCDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6832159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9847246
• LogD (pH = 7.4): -2.4373538
• Log P: 0.63765794
• Molar Refractivity: 69.7119 cm^3
• Polarizability: 26.527084 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.06
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4