2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase ID: 554308
• Molecular Formular: C16H20ClN3OS
• Molecular Mass: 337.8675
• Monoisotopic Mass: 337.10156096
• SMILES: n1n(cc(c1)CNC(=O)CSCc1c(Cl)cccc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3OS/c1-2-7-20-10-13(9-19-20)8-18-16(21)12-22-11-14-5-3-4-6-15(14)17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,18,21)
• InChIKey: DWNOTPQGADFRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[(1-propylpyrazol-4-yl)methyl]acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[(1-propyl-1H-pyrazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.557833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0632906
• LogD (pH = 7.4): 3.0633647
• Log P: 3.0633657
• Molar Refractivity: 104.098 cm^3
• Polarizability: 35.680805 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -4.48
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 8