2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

• ChemBase ID: 769450
• Molecular Formular: C13H18N4O2S2
• Molecular Mass: 326.43762
• Monoisotopic Mass: 326.08711784
• SMILES: n1c(scc1CC(=O)NCc1n[nH]c(c1)COC)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCc1n[nH]c(c1)COC
• InChI: InChI=1S/C13H18N4O2S2/c1-3-20-13-15-11(8-21-13)5-12(18)14-6-9-4-10(7-19-2)17-16-9/h4,8H,3,5-7H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: GJVNBPBEUCKWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide
• Synonyms: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.765538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.543719
• LogD (pH = 7.4): 1.5437558
• Log P: 1.5437746
• Molar Refractivity: 85.1733 cm^3
• Polarizability: 32.432083 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.11
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8