2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 328132
• Molecular Formular: C11H16N6O2S
• Molecular Mass: 296.34874
• Monoisotopic Mass: 296.10554478
• SMILES: s1c(nnc1C(CCC)C)NC(=O)Cc1[nH]c(=O)[nH]n1
• Canonical SMILES: CC(c1nnc(s1)NC(=O)Cc1n[nH]c(=O)[nH]1)CCC
• InChI: InChI=1S/C11H16N6O2S/c1-3-4-6(2)9-15-17-11(20-9)13-8(18)5-7-12-10(19)16-14-7/h6H,3-5H2,1-2H3,(H,13,17,18)(H2,12,14,16,19)
• InChIKey: ODAMUIKUQLLGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.46174
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4812527
• LogD (pH = 7.4): 1.4483417
• Log P: 1.4816922
• Molar Refractivity: 75.4356 cm^3
• Polarizability: 27.473568 Å^3
• Polar Surface Area: 108.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.76
• LOG S: -2.01
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 6