N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 652555
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(nc(sc1)CCC)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-2-6-17-21-16(13-26-17)19(25)20-11-12-23-18(24)10-9-15(22-23)14-7-4-3-5-8-14/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,20,25)
• InChIKey: QRIQOECNNWUCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.599542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7724059
• LogD (pH = 7.4): 2.7724082
• Log P: 2.7724082
• Molar Refractivity: 102.1692 cm^3
• Polarizability: 38.01434 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.29
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7