2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase ID: 786045
• Molecular Formular: C17H17N5O4S
• Molecular Mass: 387.41298
• Monoisotopic Mass: 387.10012505
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)Nc1sc(nn1)CCOc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OCCc1nnc(s1)NC(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H17N5O4S/c1-11-3-2-4-12(9-11)26-8-7-15-19-20-17(27-15)18-14(24)10-22-16(25)6-5-13(23)21-22/h2-6,9H,7-8,10H2,1H3,(H,21,23)(H,18,20,24)
• InChIKey: HAYGHWWJRFMBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC Traditional name: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• Synonyms: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.37312
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7716463
• LogD (pH = 7.4): 0.767584
• Log P: 0.7716992
• Molar Refractivity: 100.8579 cm^3
• Polarizability: 36.74255 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.95
• LOG S: -3.69
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 7