4-(6-methylpyridazin-3-yl)-2,2-diphenylbutanenitrile

• ChemBase ID: 415617
• Molecular Formular: C21H19N3
• Molecular Mass: 313.39566
• Monoisotopic Mass: 313.15789762
• SMILES: C(C#N)(CCc1nnc(cc1)C)(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)CCc1ccc(nn1)C
• InChI: InChI=1S/C21H19N3/c1-17-12-13-20(24-23-17)14-15-21(16-22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13H,14-15H2,1H3
• InChIKey: UNKDDWKKIAABSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methylpyridazin-3-yl)-2,2-diphenylbutanenitrile
• IUPAC Traditional name: 4-(6-methylpyridazin-3-yl)-2,2-diphenylbutanenitrile
• Synonyms: 4-(6-methylpyridazin-3-yl)-2,2-diphenylbutanenitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.731202
• LogD (pH = 7.4): 3.7325158
• Log P: 3.7325325
• Molar Refractivity: 107.1809 cm^3
• Polarizability: 36.736244 Å^3
• Polar Surface Area: 49.57 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: 3.15
• LOG S: -4.44
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5