4-[6-(2,4,6-trimethylphenyl)pyridazin-3-yl]thiomorpholine

• ChemBase ID: 378876
• Molecular Formular: C17H21N3S
• Molecular Mass: 299.43374
• Monoisotopic Mass: 299.14561869
• SMILES: n1nc(c2c(cc(cc2C)C)C)ccc1N1CCSCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C17H21N3S/c1-12-10-13(2)17(14(3)11-12)15-4-5-16(19-18-15)20-6-8-21-9-7-20/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: YYGBKANCLMLQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(2,4,6-trimethylphenyl)pyridazin-3-yl]thiomorpholine
• IUPAC Traditional name: 4-[6-(2,4,6-trimethylphenyl)pyridazin-3-yl]thiomorpholine
• Synonyms: 4-(6-mesitylpyridazin-3-yl)thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.407229
• LogD (pH = 7.4): 4.4127326
• Log P: 4.4128036
• Molar Refractivity: 93.7544 cm^3
• Polarizability: 35.666992 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -4.18
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 2