2-chloro-6-fluoro-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 695478
• Molecular Formular: C19H17ClFN3O
• Molecular Mass: 357.8091832
• Monoisotopic Mass: 357.10441808
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1c(Cl)cccc1F
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H17ClFN3O/c1-12-5-3-6-14(9-12)11-24-17(10-13(2)23-24)22-19(25)18-15(20)7-4-8-16(18)21/h3-10H,11H2,1-2H3,(H,22,25)
• InChIKey: RGCSYZFXQFTHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-chloro-6-fluoro-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}benzamide
• Synonyms: 2-chloro-6-fluoro-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.701544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6977463
• LogD (pH = 7.4): 4.6982656
• Log P: 4.698293
• Molar Refractivity: 109.0147 cm^3
• Polarizability: 36.193523 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.36
• LOG S: -4.68
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4