2-[(2,3-difluoro-4-methoxyphenyl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 861372
• Molecular Formular: C15H15F2N3O4
• Molecular Mass: 339.2941064
• Monoisotopic Mass: 339.10306242
• SMILES: c1(C(NC(=O)c2c(c(c(cc2)OC)F)F)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C15H15F2N3O4/c1-6-10(7(2)20-19-6)13(15(22)23)18-14(21)8-4-5-9(24-3)12(17)11(8)16/h4-5,13H,1-3H3,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: JDVJULAIMSHBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-difluoro-4-methoxyphenyl)formamido]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: [(2,3-difluoro-4-methoxyphenyl)formamido](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: [(2,3-difluoro-4-methoxybenzoyl)amino](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.747558
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2564688
• LogD (pH = 7.4): -2.2518516
• Log P: 0.45752048
• Molar Refractivity: 80.8002 cm^3
• Polarizability: 29.452929 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.79
• LOG S: -2.35
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 5