2-(3,5-dichloro-4-{[6-oxo-5-(propan-2-yl)-1,6-dihydropyridazin-3-yl]oxy}phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile

• ChemBase ID: 312984
• Molecular Formular: C17H12Cl2N6O4
• Molecular Mass: 435.22098
• Monoisotopic Mass: 434.02970825
• SMILES: c1(cc(cc(c1Oc1n[nH]c(=O)c(c1)C(C)C)Cl)n1nc(c(=O)[nH]c1=O)C#N)Cl
• Canonical SMILES: N#Cc1nn(c2cc(Cl)c(c(c2)Cl)Oc2n[nH]c(=O)c(c2)C(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)
• InChIKey: FDBYIYFVSAHJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichloro-4-{[6-oxo-5-(propan-2-yl)-1,6-dihydropyridazin-3-yl]oxy}phenyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
• IUPAC Traditional name: 2-{3,5-dichloro-4-[(5-isopropyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl}-3,5-dioxo-4H-1,2,4-triazine-6-carbonitrile
• Synonyms: MGL-3196

Database IDs

• CAS Number: 920509-32-6

CALCULATED PROPERTIES

• Acid pKa: 2.7707741
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0944408
• LogD (pH = 7.4): 1.011276
• Log P: 2.9726498
• Molar Refractivity: 102.4514 cm^3
• Polarizability: 38.55696 Å^3
• Polar Surface Area: 136.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base