(5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 1416
• Molecular Formular: C24H24IN3O2
• Molecular Mass: 513.37073
• Monoisotopic Mass: 513.09132502
• SMILES: C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1
• Canonical SMILES: O=C1NN=C([C@H](C1)C)c1ccc(cc1)NC1=C(Cc2cccc(c2)I)C(=O)CCC1
• InChI: InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m0/s1
• InChIKey: QNURTFDBHAQRSI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: (5S)-6-[4-({2-[(3-iodophenyl)methyl]-3-oxocyclohex-1-en-1-yl}amino)phenyl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: (5r)-6-(4-{[2-(3-Iodobenzyl)-3-Oxocyclohex-1-En-1-Yl]Amino}Phenyl)-5-Methyl-4,5-Dihydropyridazin-3(2h)-One

Database IDs

• PubChem SID: 46508247; 160964876
• PubChem CID: 17753798

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.787395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.5684075
• LogD (pH = 7.4): 4.5684705
• Log P: 4.568487
• Molar Refractivity: 129.943 cm^3
• Polarizability: 48.458595 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.78
• LOG S: -5.33
• Solubility (Water): 2.39e-03 g/l

DETAILS

DrugBank - DB01640

Drug information: experimental