2-({6-[(E)-2-cyclohexylethenyl]pyridazin-3-yl}(methyl)amino)ethan-1-ol

• ChemBase ID: 584202
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: n1c(N(CCO)C)ccc(n1)/C=C/C1CCCCC1
• Canonical SMILES: OCCN(c1ccc(nn1)/C=C/C1CCCCC1)C
• InChI: InChI=1S/C15H23N3O/c1-18(11-12-19)15-10-9-14(16-17-15)8-7-13-5-3-2-4-6-13/h7-10,13,19H,2-6,11-12H2,1H3/b8-7+
• InChIKey: KXGJLRJKXOQFCU-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-[(E)-2-cyclohexylethenyl]pyridazin-3-yl}(methyl)amino)ethan-1-ol
• IUPAC Traditional name: 2-({6-[(E)-2-cyclohexylethenyl]pyridazin-3-yl}(methyl)amino)ethanol
• Synonyms: 2-[{6-[(E)-2-cyclohexylvinyl]pyridazin-3-yl}(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.577092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7364187
• LogD (pH = 7.4): 2.746637
• Log P: 2.746769
• Molar Refractivity: 80.8619 cm^3
• Polarizability: 29.663383 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.66