5-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 862574
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Cc2nc(sc2C)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Cc1nc(sc1C)C
• InChI: InChI=1S/C16H21N5O2S/c1-11-14(18-12(2)24-11)9-16(23)21-6-4-20(5-7-21)13-8-15(22)19(3)17-10-13/h8,10H,4-7,9H2,1-3H3
• InChIKey: KJWZABZRFKGIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-{4-[2-(dimethyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl}-2-methylpyridazin-3-one
• Synonyms: 5-{4-[(2,5-dimethyl-1,3-thiazol-4-yl)acetyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31909758
• LogD (pH = 7.4): 0.32418355
• Log P: 0.3242488
• Molar Refractivity: 93.9284 cm^3
• Polarizability: 34.5414 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -2.44
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3