ethyl 4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 528392
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(c(c[nH]n1)CN(Cc1ccc(F)cc1)CC=C)C(=O)OCC
• Canonical SMILES: C=CCN(Cc1c[nH]nc1C(=O)OCC)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2/c1-3-9-21(11-13-5-7-15(18)8-6-13)12-14-10-19-20-16(14)17(22)23-4-2/h3,5-8,10H,1,4,9,11-12H2,2H3,(H,19,20)
• InChIKey: GGLWTENIFNJKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-({[(4-fluorophenyl)methyl](prop-2-en-1-yl)amino}methyl)-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[allyl(4-fluorobenzyl)amino]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3852556
• LogD (pH = 7.4): 3.3179104
• Log P: 3.3633866
• Molar Refractivity: 88.6817 cm^3
• Polarizability: 33.15925 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -3.64
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 9