4-[2-(2-methyl-5-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 614115
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cc1cc(=O)[nH][nH]c1=O)c1ccccc1
• InChI: InChI=1S/C17H18N4O4/c1-11-9-21(13-5-3-2-4-6-13)16(24)10-20(11)15(23)8-12-7-14(22)18-19-17(12)25/h2-7,11H,8-10H2,1H3,(H,18,22)(H,19,25)
• InChIKey: LCGPRFGKPFUENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methyl-5-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 4-[2-(2-methyl-5-oxo-4-phenylpiperazin-1-yl)-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
• Synonyms: 4-[2-(2-methyl-5-oxo-4-phenyl-1-piperazinyl)-2-oxoethyl]-1,2-dihydro-3,6-pyridazinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.055984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0322831
• LogD (pH = 7.4): -1.0331209
• Log P: -1.0322723
• Molar Refractivity: 88.8181 cm^3
• Polarizability: 33.789326 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.12
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 3