3-[6-(2-methoxyphenyl)pyridazin-3-yl]benzonitrile

• ChemBase ID: 407898
• Molecular Formular: C18H13N3O
• Molecular Mass: 287.31532
• Monoisotopic Mass: 287.10586205
• SMILES: n1nc(c2cc(C#N)ccc2)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)c1cccc(c1)C#N
• InChI: InChI=1S/C18H13N3O/c1-22-18-8-3-2-7-15(18)17-10-9-16(20-21-17)14-6-4-5-13(11-14)12-19/h2-11H,1H3
• InChIKey: BJIWLSWCQZGKRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(2-methoxyphenyl)pyridazin-3-yl]benzonitrile
• IUPAC Traditional name: 3-[6-(2-methoxyphenyl)pyridazin-3-yl]benzonitrile
• Synonyms: 3-[6-(2-methoxyphenyl)pyridazin-3-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5403419
• LogD (pH = 7.4): 3.5403793
• Log P: 3.5403798
• Molar Refractivity: 85.4776 cm^3
• Polarizability: 34.91019 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -3.86
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3