5-(3-fluorophenoxymethyl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 699537
• Molecular Formular: C17H16FN5O2
• Molecular Mass: 341.3396432
• Monoisotopic Mass: 341.128803
• SMILES: c1(C(=O)N2CC(n3nccc3)C2)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CC(C1)n1cccn1
• InChI: InChI=1S/C17H16FN5O2/c18-12-3-1-4-15(7-12)25-11-13-8-16(21-20-13)17(24)22-9-14(10-22)23-6-2-5-19-23/h1-8,14H,9-11H2,(H,20,21)
• InChIKey: UODNOHJCZLFRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-3-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(3-fluorophenoxymethyl)-5-[3-(pyrazol-1-yl)azetidine-1-carbonyl]-2H-pyrazole
• Synonyms: 5-[(3-fluorophenoxy)methyl]-3-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7084681
• LogD (pH = 7.4): 1.7077147
• Log P: 1.7086005
• Molar Refractivity: 100.1085 cm^3
• Polarizability: 33.03424 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -2.72
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5