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

• ChemBase ID: 730279
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)NC(CCn1nccc1)C
• Canonical SMILES: CC(Nc1nncc(n1)c1ccc2c(c1)cccc2)CCn1cccn1
• InChI: InChI=1S/C20H20N6/c1-15(9-12-26-11-4-10-22-26)23-20-24-19(14-21-25-20)18-8-7-16-5-2-3-6-17(16)13-18/h2-8,10-11,13-15H,9,12H2,1H3,(H,23,24,25)
• InChIKey: GUBPCUDXJKODTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532728
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9499466
• LogD (pH = 7.4): 2.9501944
• Log P: 2.9501977
• Molar Refractivity: 116.2164 cm^3
• Polarizability: 41.009968 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.92
• LOG S: -5.36
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6