2-(2-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 372013
• Molecular Formular: C25H20N6O
• Molecular Mass: 420.4659
• Monoisotopic Mass: 420.16985929
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNc1nc(c2cc3c(cc2)cccc3)cnn1
• Canonical SMILES: O=c1ccc(nn1CCNc1nncc(n1)c1ccc2c(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C25H20N6O/c32-24-13-12-22(19-7-2-1-3-8-19)30-31(24)15-14-26-25-28-23(17-27-29-25)21-11-10-18-6-4-5-9-20(18)16-21/h1-13,16-17H,14-15H2,(H,26,28,29)
• InChIKey: JJESGFWKHGIHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-{[5-(naphthalen-2-yl)-1,2,4-triazin-3-yl]amino}ethyl)-6-phenylpyridazin-3-one
• Synonyms: 2-(2-{[5-(2-naphthyl)-1,2,4-triazin-3-yl]amino}ethyl)-6-phenyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.421494
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6559954
• LogD (pH = 7.4): 3.6561139
• Log P: 3.6561158
• Molar Refractivity: 127.5709 cm^3
• Polarizability: 48.908264 Å^3
• Polar Surface Area: 83.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.89
• LOG S: -6.91
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6