2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 786943
• Molecular Formular: C13H16ClN5O2S
• Molecular Mass: 341.81644
• Monoisotopic Mass: 341.07132346
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CC(c1nnc(s1)NC(=O)Cn1nc(Cl)ccc1=O)CCC
• InChI: InChI=1S/C13H16ClN5O2S/c1-3-4-8(2)12-16-17-13(22-12)15-10(20)7-19-11(21)6-5-9(14)18-19/h5-6,8H,3-4,7H2,1-2H3,(H,15,17,20)
• InChIKey: YWOYRXGTIIMQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2393265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9899462
• LogD (pH = 7.4): 1.9893554
• Log P: 1.9899547
• Molar Refractivity: 87.652 cm^3
• Polarizability: 31.62425 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.32
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 6