4-({[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]amino}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 565375
• Molecular Formular: C22H16N6O
• Molecular Mass: 380.40204
• Monoisotopic Mass: 380.13855916
• SMILES: n1[nH]c(=O)c2c(c1CNc1nc(c3c4c(ccc3)cccc4)cnn1)cccc2
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)CNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H16N6O/c29-21-18-10-4-3-9-17(18)20(26-27-21)12-23-22-25-19(13-24-28-22)16-11-5-7-14-6-1-2-8-15(14)16/h1-11,13H,12H2,(H,27,29)(H,23,25,28)
• InChIKey: LDJOMOVHFRUFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]amino}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-({[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]amino}methyl)-2H-phthalazin-1-one
• Synonyms: 4-({[5-(1-naphthyl)-1,2,4-triazin-3-yl]amino}methyl)-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.972748
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7803674
• LogD (pH = 7.4): 2.7803402
• Log P: 2.7804453
• Molar Refractivity: 113.377 cm^3
• Polarizability: 43.380474 Å^3
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.16
• LOG S: -5.45
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 4