2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase ID: 544357
• Molecular Formular: C12H18N6OS2
• Molecular Mass: 326.44092
• Monoisotopic Mass: 326.09835123
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)CSc1sc(nn1)N)C
• Canonical SMILES: O=C(NC(c1c(C)nn(c1C)C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C12H18N6OS2/c1-6(10-7(2)17-18(4)8(10)3)14-9(19)5-20-12-16-15-11(13)21-12/h6H,5H2,1-4H3,(H2,13,15)(H,14,19)
• InChIKey: JFHUAKYAINFZCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(trimethylpyrazol-4-yl)ethyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.337418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3973066
• LogD (pH = 7.4): 0.39927998
• Log P: 0.39930564
• Molar Refractivity: 98.4222 cm^3
• Polarizability: 31.812786 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -3.74
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5