2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(propylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase ID: 599771
• Molecular Formular: C13H19N7O2S
• Molecular Mass: 337.40066
• Monoisotopic Mass: 337.13209388
• SMILES: n1c(NC(=O)Cn2c(=O)cc(cn2)N(C)C)[nH]nc1SCCC
• Canonical SMILES: CCCSc1n[nH]c(n1)NC(=O)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C13H19N7O2S/c1-4-5-23-13-16-12(17-18-13)15-10(21)8-20-11(22)6-9(7-14-20)19(2)3/h6-7H,4-5,8H2,1-3H3,(H2,15,16,17,18,21)
• InChIKey: OJNQODFPUAPJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(propylsulfanyl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[5-(propylsulfanyl)-2H-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-(propylthio)-1H-1,2,4-triazol-5-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1115017
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8888472
• LogD (pH = 7.4): 0.4505705
• Log P: 0.8990815
• Molar Refractivity: 93.2752 cm^3
• Polarizability: 32.99659 Å^3
• Polar Surface Area: 106.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.19
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 7