5-(3-fluorophenoxymethyl)-N-[2-(propan-2-yloxy)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 316102
• Molecular Formular: C16H20FN3O3
• Molecular Mass: 321.3467032
• Monoisotopic Mass: 321.14886974
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C16H20FN3O3/c1-11(2)22-7-6-18-16(21)15-9-13(19-20-15)10-23-14-5-3-4-12(17)8-14/h3-5,8-9,11H,6-7,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: OWHRRSWDMJIKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenoxymethyl)-N-[2-(propan-2-yloxy)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-fluorophenoxymethyl)-N-(2-isopropoxyethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-fluorophenoxy)methyl]-N-(2-isopropoxyethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.112009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.093404
• LogD (pH = 7.4): 2.0853667
• Log P: 2.093509
• Molar Refractivity: 84.7291 cm^3
• Polarizability: 31.721935 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.39
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8