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

• ChemBase ID: 818181
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)Cc1nc(sc1)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c1-13-20-15(12-25-13)11-17(23)19-9-10-22-18(24)8-7-16(21-22)14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,19,23)
• InChIKey: KMSCBRQLCYKWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6061112
• LogD (pH = 7.4): 1.6074519
• Log P: 1.6074691
• Molar Refractivity: 96.9927 cm^3
• Polarizability: 36.374557 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -3.32
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6