4-[3-fluoro-5-(propan-2-yloxy)phenyl]-5-(methoxymethyl)-3-methyl-1H-pyrazole

• ChemBase ID: 744443
• Molecular Formular: C15H19FN2O2
• Molecular Mass: 278.3219632
• Monoisotopic Mass: 278.14305608
• SMILES: c1(c([nH]nc1C)COC)c1cc(cc(c1)F)OC(C)C
• Canonical SMILES: COCc1[nH]nc(c1c1cc(F)cc(c1)OC(C)C)C
• InChI: InChI=1S/C15H19FN2O2/c1-9(2)20-13-6-11(5-12(16)7-13)15-10(3)17-18-14(15)8-19-4/h5-7,9H,8H2,1-4H3,(H,17,18)
• InChIKey: XROCQJCIDOYLEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-fluoro-5-(propan-2-yloxy)phenyl]-5-(methoxymethyl)-3-methyl-1H-pyrazole
• IUPAC Traditional name: 4-(3-fluoro-5-isopropoxyphenyl)-3-(methoxymethyl)-5-methyl-2H-pyrazole
• Synonyms: 4-(3-fluoro-5-isopropoxyphenyl)-5-(methoxymethyl)-3-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.358885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6097085
• LogD (pH = 7.4): 2.6102104
• Log P: 2.6102169
• Molar Refractivity: 76.7647 cm^3
• Polarizability: 30.069038 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -3.95
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 5