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

• ChemBase ID: 492969
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: N1(C(=O)C2=NNC(=O)CC2)CC(=O)N(CC1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H20N4O4/c1-11-9-21(12-3-5-13(25-2)6-4-12)16(23)10-20(11)17(24)14-7-8-15(22)19-18-14/h3-6,11H,7-10H2,1-2H3,(H,19,22)
• InChIKey: NRJNYCHQVJTTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.641104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04143386
• LogD (pH = 7.4): 0.041412078
• Log P: 0.04143417
• Molar Refractivity: 89.1687 cm^3
• Polarizability: 34.222187 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.51
• LOG S: -1.73
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 3