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

• ChemBase ID: 629371
• Molecular Formular: C11H16N6OS2
• Molecular Mass: 312.41434
• Monoisotopic Mass: 312.08270116
• SMILES: s1c(nnc1N)SCC(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)CSc1nnc(s1)N
• InChI: InChI=1S/C11H16N6OS2/c1-3-7(8-4-5-13-17(8)2)14-9(18)6-19-11-16-15-10(12)20-11/h4-5,7H,3,6H2,1-2H3,(H2,12,15)(H,14,18)
• InChIKey: DCFHUADTPXKPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.52671
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5107936
• LogD (pH = 7.4): 0.51089346
• Log P: 0.5108977
• Molar Refractivity: 93.0825 cm^3
• Polarizability: 30.137663 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.46
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6