2-(4-{2-[(4-chlorophenyl)amino]acetamido}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 317084
• Molecular Formular: C15H17ClN4O3
• Molecular Mass: 336.77348
• Monoisotopic Mass: 336.0989181
• SMILES: n1(nc(c(c1C)NC(=O)CNc1ccc(Cl)cc1)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O3/c1-9-15(10(2)20(19-9)8-14(22)23)18-13(21)7-17-12-5-3-11(16)4-6-12/h3-6,17H,7-8H2,1-2H3,(H,18,21)(H,22,23)
• InChIKey: CTROSBZQXLUFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.691067
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7273652
• LogD (pH = 7.4): -2.154404
• Log P: 0.8451001
• Molar Refractivity: 100.1477 cm^3
• Polarizability: 32.430786 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: -2.31
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6