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

• ChemBase ID: 313644
• Molecular Formular: C19H16N6
• Molecular Mass: 328.37054
• Monoisotopic Mass: 328.14364454
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNc1nc(cnn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnnc(n1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H16N6/c1-3-7-14(8-4-1)17-13-22-25-19(23-17)20-11-16-12-21-24-18(16)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,21,24)(H,20,23,25)
• InChIKey: LYWDJFRBDXWPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7066765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3161056
• LogD (pH = 7.4): 3.316333
• Log P: 3.316338
• Molar Refractivity: 100.5538 cm^3
• Polarizability: 39.01391 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: 3.28
• LOG S: -4.76
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5