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

• ChemBase ID: 855399
• Molecular Formular: C15H16FN3O4
• Molecular Mass: 321.3036432
• Monoisotopic Mass: 321.11248423
• SMILES: c1(C(NC(=O)c2c(ccc(c2)F)OC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)F
• InChI: InChI=1S/C15H16FN3O4/c1-7-12(8(2)19-18-7)13(15(21)22)17-14(20)10-6-9(16)4-5-11(10)23-3/h4-6,13H,1-3H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: UVRLULZFDHRJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8850362
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1947191
• LogD (pH = 7.4): -2.3627563
• Log P: 0.41847834
• Molar Refractivity: 80.5838 cm^3
• Polarizability: 29.642536 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: 1.21
• LOG S: -2.57
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 5