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

• ChemBase ID: 406700
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: n1(nc(cc1C)C)CCNc1nc(c2cc3c(cc2)cccc3)cnn1
• Canonical SMILES: Cc1nn(c(c1)C)CCNc1nncc(n1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H20N6/c1-14-11-15(2)26(25-14)10-9-21-20-23-19(13-22-24-20)18-8-7-16-5-3-4-6-17(16)12-18/h3-8,11-13H,9-10H2,1-2H3,(H,21,23,24)
• InChIKey: VUNOWOPEBCBRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.348788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8014956
• LogD (pH = 7.4): 2.804555
• Log P: 2.8045945
• Molar Refractivity: 116.6734 cm^3
• Polarizability: 40.84368 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.83
• LOG S: -6.0
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5