2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 385256
• Molecular Formular: C14H20N6OS2
• Molecular Mass: 352.4782
• Monoisotopic Mass: 352.11400129
• SMILES: n1(C2CN(C2)CC(=O)Nc2sc(nn2)SCC)nc(cc1C)C
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C14H20N6OS2/c1-4-22-14-17-16-13(23-14)15-12(21)8-19-6-11(7-19)20-10(3)5-9(2)18-20/h5,11H,4,6-8H2,1-3H3,(H,15,16,21)
• InChIKey: HTERHJLGXWOPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.250932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5411905
• LogD (pH = 7.4): 1.5749664
• Log P: 1.5760025
• Molar Refractivity: 106.6193 cm^3
• Polarizability: 35.13811 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -3.67
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6