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

• ChemBase ID: 786811
• Molecular Formular: C16H19N7O2S
• Molecular Mass: 373.43276
• Monoisotopic Mass: 373.13209388
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC(c1sc(nn1)N)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NC(c1nnc(s1)N)C)c1ccccc1
• InChI: InChI=1S/C16H19N7O2S/c1-3-22-13(11-7-5-4-6-8-11)21-23(16(22)25)9-12(24)18-10(2)14-19-20-15(17)26-14/h4-8,10H,3,9H2,1-2H3,(H2,17,20)(H,18,24)
• InChIKey: OTPFHUWATRAPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256478
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9899645
• LogD (pH = 7.4): 0.98996145
• Log P: 0.9899668
• Molar Refractivity: 99.12 cm^3
• Polarizability: 36.347225 Å^3
• Polar Surface Area: 116.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -2.85
• Polar Surface Area: 120.72 Å^2
• Rotatable Bonds: 6