2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase ID: 705980
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C16H20N4O3S/c1-3-14-17-16(19-18-14)24-10-15(21)20-8-11(9-20)23-13-7-5-4-6-12(13)22-2/h4-7,11H,3,8-10H2,1-2H3,(H,17,18,19)
• InChIKey: IYLFKSQJNHLAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• Synonyms: 3-ethyl-5-({2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}thio)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2921727
• LogD (pH = 7.4): 2.2368371
• Log P: 2.2929394
• Molar Refractivity: 92.9674 cm^3
• Polarizability: 35.450386 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.31
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7