N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(prop-2-en-1-ylsulfanyl)propanamide

• ChemBase ID: 551633
• Molecular Formular: C17H21N3OS2
• Molecular Mass: 347.49814
• Monoisotopic Mass: 347.11260431
• SMILES: c1(Sc2c(NC(=O)C(SCC=C)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: C=CCSC(C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H21N3OS2/c1-5-10-22-13(4)17(21)18-14-8-6-7-9-15(14)23-16-11(2)19-20-12(16)3/h5-9,13H,1,10H2,2-4H3,(H,18,21)(H,19,20)
• InChIKey: XBTLQWFVMFERCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(prop-2-en-1-ylsulfanyl)propanamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(prop-2-en-1-ylsulfanyl)propanamide
• Synonyms: 2-(allylthio)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 2
• Log P: 3.54
• LOG S: -4.76
• Polar Surface Area: 57.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.507075
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8433661
• LogD (pH = 7.4): 3.8446126
• Log P: 3.844632
• Molar Refractivity: 103.2197 cm^3
• Polarizability: 38.369728 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7