1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid

• ChemBase ID: 826314
• Molecular Formular: C14H13N3O4
• Molecular Mass: 287.27072
• Monoisotopic Mass: 287.09060591
• SMILES: c1(C(=O)N2C(CC2)C(=O)O)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: OC(=O)C1CCN1C(=O)c1[nH]nc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C14H13N3O4/c18-9-3-1-8(2-4-9)10-7-11(16-15-10)13(19)17-6-5-12(17)14(20)21/h1-4,7,12,18H,5-6H2,(H,15,16)(H,20,21)
• InChIKey: CHLINEPVZYEPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
• IUPAC Traditional name: 1-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
• Synonyms: 1-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2-azetidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4172032
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.271393
• LogD (pH = 7.4): -2.603963
• Log P: 0.8033081
• Molar Refractivity: 73.9661 cm^3
• Polarizability: 28.714602 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.3
• LOG S: -0.92
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 3