2-({4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)benzonitrile

• ChemBase ID: 842923
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: c1c(=O)n(ncc1N(Cc1ccccc1)C)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H18N4O/c1-23(14-16-7-3-2-4-8-16)19-11-20(25)24(22-13-19)15-18-10-6-5-9-17(18)12-21/h2-11,13H,14-15H2,1H3
• InChIKey: GXDYFPZWHNVSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({4-[benzyl(methyl)amino]-6-oxopyridazin-1-yl}methyl)benzonitrile
• Synonyms: 2-{[4-[benzyl(methyl)amino]-6-oxo-1(6H)-pyridazinyl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9073687
• LogD (pH = 7.4): 2.907369
• Log P: 2.907369
• Molar Refractivity: 99.4986 cm^3
• Polarizability: 36.741978 Å^3
• Polar Surface Area: 59.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.21
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 5