N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase ID: 550560
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(C(c1nccs1)C)C
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C16H21N5O2S/c1-12(16-17-5-8-24-16)19(2)15(23)11-21-14(22)9-13(10-18-21)20-6-3-4-7-20/h5,8-10,12H,3-4,6-7,11H2,1-2H3
• InChIKey: SFYCLNDXLGFAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• Synonyms: N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.549753
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.15154596
• LogD (pH = 7.4): 0.15171118
• Log P: 0.1517133
• Molar Refractivity: 93.4349 cm^3
• Polarizability: 34.69838 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.65
• LOG S: -2.29
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5