N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 644031
• Molecular Formular: C16H20FN3OS
• Molecular Mass: 321.4129032
• Monoisotopic Mass: 321.1311115
• SMILES: c1(c(nn(c1)C)C)C(=O)NCCCSCc1c(F)cccc1
• Canonical SMILES: Cn1nc(c(c1)C(=O)NCCCSCc1ccccc1F)C
• InChI: InChI=1S/C16H20FN3OS/c1-12-14(10-20(2)19-12)16(21)18-8-5-9-22-11-13-6-3-4-7-15(13)17/h3-4,6-7,10H,5,8-9,11H2,1-2H3,(H,18,21)
• InChIKey: MIDKAZOSHUECME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: N-{3-[(2-fluorobenzyl)thio]propyl}-1,3-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.505185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3782794
• LogD (pH = 7.4): 2.3784237
• Log P: 2.3784258
• Molar Refractivity: 100.2435 cm^3
• Polarizability: 33.193504 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.54
• LOG S: -3.71
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7