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

• ChemBase ID: 366337
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: c1(C(NC(=O)c2c(ccc(c2)C)Cl)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)Cl
• InChI: InChI=1S/C15H16ClN3O3/c1-7-4-5-11(16)10(6-7)14(20)17-13(15(21)22)12-8(2)18-19-9(12)3/h4-6,13H,1-3H3,(H,17,20)(H,18,19)(H,21,22)
• InChIKey: TUOHWVSDORFUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6494117
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11456269
• LogD (pH = 7.4): -1.1909304
• Log P: 1.6173812
• Molar Refractivity: 83.7502 cm^3
• Polarizability: 31.019157 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.38
• LOG S: -2.72
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4