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

• ChemBase ID: 663117
• Molecular Formular: C22H20N6O2
• Molecular Mass: 400.4332
• Monoisotopic Mass: 400.16477391
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNc1nc(c2cc(OC)ccc2)cnn1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C22H20N6O2/c1-30-18-9-5-8-17(14-18)20-15-24-26-22(25-20)23-12-13-28-21(29)11-10-19(27-28)16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3,(H,23,25,26)
• InChIKey: AIOXMQNWYLJYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.418122
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5088632
• LogD (pH = 7.4): 2.508966
• Log P: 2.5089679
• Molar Refractivity: 117.5839 cm^3
• Polarizability: 43.86378 Å^3
• Polar Surface Area: 92.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -5.55
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6