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

• ChemBase ID: 579082
• Molecular Formular: C16H19ClFN3O
• Molecular Mass: 323.7929632
• Monoisotopic Mass: 323.12006814
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1c(F)cccc1Cl)C(C)C
• InChI: InChI=1S/C16H19ClFN3O/c1-4-21-15(8-14(20-21)10(2)3)16(22)19-9-11-12(17)6-5-7-13(11)18/h5-8,10H,4,9H2,1-3H3,(H,19,22)
• InChIKey: BOVDYUWCSJGRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.598272
• LogD (pH = 7.4): 3.598342
• Log P: 3.5983434
• Molar Refractivity: 96.9893 cm^3
• Polarizability: 32.04415 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -3.93
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5