2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase ID: 393389
• Molecular Formular: C16H20ClN3OS
• Molecular Mass: 337.8675
• Monoisotopic Mass: 337.10156096
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3OS/c1-11(7-14-8-12(2)19-20-14)18-16(21)10-22-9-13-5-3-4-6-15(13)17/h3-6,8,11H,7,9-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: CRCWJFQJHITOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• Synonyms: 2-[(2-chlorobenzyl)thio]-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444017
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5869403
• LogD (pH = 7.4): 2.5882487
• Log P: 2.5882654
• Molar Refractivity: 93.3626 cm^3
• Polarizability: 35.683586 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.79
• LOG S: -4.04
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7