1-{[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 498995
• Molecular Formular: C18H14N6O2
• Molecular Mass: 346.34276
• Monoisotopic Mass: 346.11782372
• SMILES: c1(n(nc(n1)c1ccccc1)c1ncccc1)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)Cc1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C18H14N6O2/c25-16-9-10-17(26)23(21-16)12-15-20-18(13-6-2-1-3-7-13)22-24(15)14-8-4-5-11-19-14/h1-11H,12H2,(H,21,25)
• InChIKey: HVNNHFIDNLTUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-{[5-phenyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-2H-pyridazine-3,6-dione
• Synonyms: 1-[(3-phenyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.5912 cm^3
• Polarizability: 35.89325 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.365179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1769278
• LogD (pH = 7.4): 2.1765423
• Log P: 2.1769726

供应商提供(Chembridge)

• Polar Surface Area: 98.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -3.63