N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 693854
• Molecular Formular: C20H20FN3O3
• Molecular Mass: 369.3895032
• Monoisotopic Mass: 369.14886974
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCc1c(c(OC)ccc1)OCC
• Canonical SMILES: CCOc1c(cccc1OC)CNC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C20H20FN3O3/c1-3-27-19-13(7-6-10-18(19)26-2)12-22-20(25)17-11-16(23-24-17)14-8-4-5-9-15(14)21/h4-11H,3,12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: OIXWFMHIVSYFFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2-ethoxy-3-methoxyphenyl)methyl]-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-ethoxy-3-methoxybenzyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.071975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.213343
• LogD (pH = 7.4): 3.2045434
• Log P: 3.2134635
• Molar Refractivity: 100.8662 cm^3
• Polarizability: 38.89915 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.63
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7