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

• ChemBase ID: 361732
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: c1(ncnn1C)C(NC(=O)Cn1c(=O)cc(cn1)N(C)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Cn1ncc(cc1=O)N(C)C)C
• InChI: InChI=1S/C16H25N7O2/c1-11(2)6-13(16-17-10-19-22(16)5)20-14(24)9-23-15(25)7-12(8-18-23)21(3)4/h7-8,10-11,13H,6,9H2,1-5H3,(H,20,24)
• InChIKey: WADRWRATNHGBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.597978
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1411437
• LogD (pH = 7.4): -0.1411054
• Log P: -0.14110245
• Molar Refractivity: 107.5399 cm^3
• Polarizability: 35.328262 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.93
• LOG S: -2.25
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 7