3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]benzonitrile

• ChemBase ID: 826095
• Molecular Formular: C15H14N4S
• Molecular Mass: 282.36346
• Monoisotopic Mass: 282.09391747
• SMILES: n1nc(c2cc(C#N)ccc2)ccc1N1CCSCC1
• Canonical SMILES: N#Cc1cccc(c1)c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C15H14N4S/c16-11-12-2-1-3-13(10-12)14-4-5-15(18-17-14)19-6-8-20-9-7-19/h1-5,10H,6-9H2
• InChIKey: NORVPZOFERVMGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]benzonitrile
• IUPAC Traditional name: 3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]benzonitrile
• Synonyms: 3-(6-thiomorpholin-4-ylpyridazin-3-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7235172
• LogD (pH = 7.4): 2.7285707
• Log P: 2.7286355
• Molar Refractivity: 84.3524 cm^3
• Polarizability: 32.17822 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -3.2
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 2