N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 552839
• Molecular Formular: C19H17ClFN3O2
• Molecular Mass: 373.8085832
• Monoisotopic Mass: 373.0993327
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H17ClFN3O2/c1-2-24(11-14-15(20)4-3-5-16(14)21)19(26)18-10-17(22-23-18)12-6-8-13(25)9-7-12/h3-10,25H,2,11H2,1H3,(H,22,23)
• InChIKey: PRWFDNIDHOBWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.132929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.05284
• LogD (pH = 7.4): 4.045097
• Log P: 4.0529613
• Molar Refractivity: 99.6222 cm^3
• Polarizability: 38.182304 Å^3
• Polar Surface Area: 69.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -3.04
• Polar Surface Area: 69.22 Å^2