2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase ID: 686618
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C17H20N6OS/c1-3-15-18-17(22-21-15)25-11-16(24)23(2)10-13-9-14(20-19-13)12-7-5-4-6-8-12/h4-9H,3,10-11H2,1-2H3,(H,19,20)(H,18,21,22)
• InChIKey: LNUTYMLMUKTTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7270532
• LogD (pH = 7.4): 2.6717334
• Log P: 2.7278686
• Molar Refractivity: 101.0423 cm^3
• Polarizability: 38.840565 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.99
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 7