4-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-2,2-diphenylbutanenitrile

• ChemBase ID: 564370
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1c(=O)n(ncc1N(C)C)CCC(C#N)(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)CCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C22H22N4O/c1-25(2)20-15-21(27)26(24-16-20)14-13-22(17-23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16H,13-14H2,1-2H3
• InChIKey: CDUOTZWVKPSMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-2,2-diphenylbutanenitrile
• IUPAC Traditional name: 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-diphenylbutanenitrile
• Synonyms: 4-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-2,2-diphenylbutanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.03054
• LogD (pH = 7.4): 3.030541
• Log P: 3.030541
• Molar Refractivity: 118.83 cm^3
• Polarizability: 40.27925 Å^3
• Polar Surface Area: 59.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -4.95
• Polar Surface Area: 61.92 Å^2
• Rotatable Bonds: 6