2-[2-(3-chloro-4-hydroxyphenyl)acetamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 337748
• Molecular Formular: C15H16ClN3O4
• Molecular Mass: 337.75824
• Monoisotopic Mass: 337.08293369
• SMILES: c1(C(NC(=O)Cc2cc(c(cc2)O)Cl)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H16ClN3O4/c1-7-13(8(2)19-18-7)14(15(22)23)17-12(21)6-9-3-4-11(20)10(16)5-9/h3-5,14,20H,6H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: CEDJCVUUIZGRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-chloro-4-hydroxyphenyl)acetamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: [2-(3-chloro-4-hydroxyphenyl)acetamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: {[(3-chloro-4-hydroxyphenyl)acetyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 4
• Log P: 0.96
• LOG S: -1.91

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 2.93277
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.81636244
• LogD (pH = 7.4): -2.1606395
• Log P: 0.7481801
• Molar Refractivity: 84.7413 cm^3
• Polarizability: 31.95962 Å^3
• Polar Surface Area: 115.31 Å^2