4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholine-2-carboxylic acid

• ChemBase ID: 562086
• Molecular Formular: C15H16FN3O3
• Molecular Mass: 305.3042432
• Monoisotopic Mass: 305.11756961
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O3/c16-12-3-1-10(2-4-12)14-11(7-17-18-14)8-19-5-6-22-13(9-19)15(20)21/h1-4,7,13H,5-6,8-9H2,(H,17,18)(H,20,21)
• InChIKey: CZZGBTANUPMOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}morpholine-2-carboxylic acid
• Synonyms: 4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7288234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82801616
• LogD (pH = 7.4): -1.248763
• Log P: -0.8206477
• Molar Refractivity: 78.1731 cm^3
• Polarizability: 30.815027 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -4.25
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4