6-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 614176
• Molecular Formular: C16H17FN4O3
• Molecular Mass: 332.3295832
• Monoisotopic Mass: 332.12846864
• SMILES: N1(C(=O)C2=NN(C(=O)CC2)C)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C16H17FN4O3/c1-20-13(22)6-5-12(19-20)16(24)21-8-7-18-15(23)14(21)10-3-2-4-11(17)9-10/h2-4,9,14H,5-8H2,1H3,(H,18,23)
• InChIKey: DQDZQAKARIPQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• Synonyms: 6-{[2-(3-fluorophenyl)-3-oxo-1-piperazinyl]carbonyl}-2-methyl-4,5-dihydro-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.123295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20370327
• LogD (pH = 7.4): 0.20370257
• Log P: 0.2037033
• Molar Refractivity: 83.0834 cm^3
• Polarizability: 31.434631 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.44
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2