N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase ID: 441794
• Molecular Formular: C18H17FN4OS
• Molecular Mass: 356.4171832
• Monoisotopic Mass: 356.1107104
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CSc1ccncc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)CSc1ccncc1)C
• InChI: InChI=1S/C18H17FN4OS/c1-23(17(24)12-25-16-6-8-20-9-7-16)11-14-10-21-22-18(14)13-2-4-15(19)5-3-13/h2-10H,11-12H2,1H3,(H,21,22)
• InChIKey: OAIPMFBMCRJVGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-4-ylsulfanyl)acetamide
• Synonyms: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-4-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.587795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8273945
• LogD (pH = 7.4): 1.9279174
• Log P: 1.929435
• Molar Refractivity: 98.0379 cm^3
• Polarizability: 38.03636 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.16
• LOG S: -3.64
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6