2-{4-[2-hydroxy-3-(2-methylphenoxy)propanamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 390207
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: n1(nc(c(c1C)NC(=O)C(COc1c(C)cccc1)O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)C(COc1ccccc1C)O)C
• InChI: InChI=1S/C17H21N3O5/c1-10-6-4-5-7-14(10)25-9-13(21)17(24)18-16-11(2)19-20(12(16)3)8-15(22)23/h4-7,13,21H,8-9H2,1-3H3,(H,18,24)(H,22,23)
• InChIKey: YOGTVPAKYRJVTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-hydroxy-3-(2-methylphenoxy)propanamido]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {4-[2-hydroxy-3-(2-methylphenoxy)propanamido]-3,5-dimethylpyrazol-1-yl}acetic acid
• Synonyms: (4-{[2-hydroxy-3-(2-methylphenoxy)propanoyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5730257
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0283784
• LogD (pH = 7.4): -2.386303
• Log P: 0.69027007
• Molar Refractivity: 102.6911 cm^3
• Polarizability: 34.3255 Å^3
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.07
• LOG S: -3.11
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 7