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

• ChemBase ID: 822729
• Molecular Formular: C18H17ClN4O4
• Molecular Mass: 388.80498
• Monoisotopic Mass: 388.09383272
• SMILES: n1(nc(c(c1C)NC(=O)c1c(noc1C)c1c(Cl)cccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1c(C)onc1c1ccccc1Cl)C
• InChI: InChI=1S/C18H17ClN4O4/c1-9-16(10(2)23(21-9)8-14(24)25)20-18(26)15-11(3)27-22-17(15)12-6-4-5-7-13(12)19/h4-7H,8H2,1-3H3,(H,20,26)(H,24,25)
• InChIKey: CXKGCCKVEBRPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7976103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74381816
• LogD (pH = 7.4): -0.7849904
• Log P: 2.266383
• Molar Refractivity: 112.4814 cm^3
• Polarizability: 38.130016 Å^3
• Polar Surface Area: 110.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.46
• LOG S: -2.42
• Polar Surface Area: 110.25 Å^2
• Rotatable Bonds: 5