5-(naphthalen-1-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 550718
• Molecular Formular: C23H18N6
• Molecular Mass: 378.42922
• Monoisotopic Mass: 378.15929461
• SMILES: c1([nH]nc(c1)CNc1nc(c2c3c(ccc2)cccc3)cnn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1[nH]nc(c1)CNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H18N6/c1-2-8-17(9-3-1)21-13-18(27-28-21)14-24-23-26-22(15-25-29-23)20-12-6-10-16-7-4-5-11-19(16)20/h1-13,15H,14H2,(H,27,28)(H,24,26,29)
• InChIKey: OMBYYCYQFOKCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(naphthalen-1-yl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(1-naphthyl)-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.355146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9213119
• LogD (pH = 7.4): 3.9213893
• Log P: 3.9214375
• Molar Refractivity: 116.7313 cm^3
• Polarizability: 46.616543 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.75
• LOG S: -6.31
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5