3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-(difluoromethyl)-1H-pyrazole

• ChemBase ID: 856008
• Molecular Formular: C14H12ClF2N3O2
• Molecular Mass: 327.7137864
• Monoisotopic Mass: 327.05861076
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C14H12ClF2N3O2/c15-10-3-1-2-4-12(10)22-9-7-19(8-9)13(21)11-5-6-20(18-11)14(16)17/h1-6,9,14H,7-8H2
• InChIKey: TXGDALQIBMUJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-(difluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-(difluoromethyl)pyrazole
• Synonyms: 3-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-1-(difluoromethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.148043
• LogD (pH = 7.4): 3.1480434
• Log P: 3.1480434
• Molar Refractivity: 86.5283 cm^3
• Polarizability: 28.445059 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.52
• LOG S: -2.03
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4