N-cyclopropyl-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase ID: 861169
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: n1c([nH]nc1CC)SCC(=O)N(C1CC1)CC#Cc1ccccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(C1CC1)CC#Cc1ccccc1
• InChI: InChI=1S/C18H20N4OS/c1-2-16-19-18(21-20-16)24-13-17(23)22(15-10-11-15)12-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,10-13H2,1H3,(H,19,20,21)
• InChIKey: JCLRLPAZMRZCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2463255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5553045
• LogD (pH = 7.4): 3.4999688
• Log P: 3.5560713
• Molar Refractivity: 95.7065 cm^3
• Polarizability: 36.629555 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8