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

• ChemBase ID: 836517
• Molecular Formular: C20H18N6
• Molecular Mass: 342.39712
• Monoisotopic Mass: 342.15929461
• SMILES: c1([nH]nc(c1)CNc1nc(c2c(C)cccc2)cnn1)c1ccccc1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C20H18N6/c1-14-7-5-6-10-17(14)19-13-22-26-20(23-19)21-12-16-11-18(25-24-16)15-8-3-2-4-9-15/h2-11,13H,12H2,1H3,(H,24,25)(H,21,23,26)
• InChIKey: FIUKPTSXLASYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.360767
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4452183
• LogD (pH = 7.4): 3.445334
• Log P: 3.445382
• Molar Refractivity: 105.3223 cm^3
• Polarizability: 40.772438 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: 3.78
• LOG S: -5.71
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5