2-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl](2-hydroxyethyl)amino}ethan-1-ol

• ChemBase ID: 850119
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N(CCO)CCO
• Canonical SMILES: OCCN(c1nncc(n1)c1ccc(cc1)C1CCCCC1)CCO
• InChI: InChI=1S/C19H26N4O2/c24-12-10-23(11-13-25)19-21-18(14-20-22-19)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h6-9,14-15,24-25H,1-5,10-13H2
• InChIKey: RPJRQWZHIWFDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl](2-hydroxyethyl)amino}ethan-1-ol
• IUPAC Traditional name: 2-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl](2-hydroxyethyl)amino}ethanol
• Synonyms: 2,2'-{[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]imino}diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272591
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.624554
• LogD (pH = 7.4): 2.624655
• Log P: 2.6246562
• Molar Refractivity: 100.5006 cm^3
• Polarizability: 38.593987 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.05
• LOG S: -3.98
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 7