2-{4-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]morpholin-3-yl}acetic acid

• ChemBase ID: 479905
• Molecular Formular: C16H16ClN3O4
• Molecular Mass: 349.76894
• Monoisotopic Mass: 349.08293369
• SMILES: C(=O)(c1cc(n2nccc2)ccc1Cl)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C16H16ClN3O4/c17-14-3-2-11(20-5-1-4-18-20)8-13(14)16(23)19-6-7-24-10-12(19)9-15(21)22/h1-5,8,12H,6-7,9-10H2,(H,21,22)
• InChIKey: GGBFPQGSBPDKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[2-chloro-5-(pyrazol-1-yl)benzoyl]morpholin-3-yl}acetic acid
• Synonyms: {4-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8786733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11184587
• LogD (pH = 7.4): -1.70862
• Log P: 1.5173641
• Molar Refractivity: 87.625 cm^3
• Polarizability: 33.73656 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.59
• LOG S: -2.25
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4