1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 588875
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: n1(ncc(c1)CN1C(=O)CC(C1)C(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C16H17N3O4/c1-23-14-5-3-2-4-13(14)19-9-11(7-17-19)8-18-10-12(16(21)22)6-15(18)20/h2-5,7,9,12H,6,8,10H2,1H3,(H,21,22)
• InChIKey: VACXQMWSXVGTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7227652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1051532
• LogD (pH = 7.4): -2.622372
• Log P: 0.6753391
• Molar Refractivity: 82.678 cm^3
• Polarizability: 32.00103 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -2.94
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 5