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

• ChemBase ID: 697811
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1([nH]nc(c1)CNc1nc(c2cc3c(cc2)cccc3)cnn1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CNc1nncc(n1)c1ccc2c(c1)cccc2)(C)C
• InChI: InChI=1S/C21H22N6/c1-21(2,3)19-11-17(25-26-19)12-22-20-24-18(13-23-27-20)16-9-8-14-6-4-5-7-15(14)10-16/h4-11,13H,12H2,1-3H3,(H,25,26)(H,22,24,27)
• InChIKey: HQGWCGIUYOGKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.876408
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8190455
• LogD (pH = 7.4): 3.8192518
• Log P: 3.8192685
• Molar Refractivity: 110.261 cm^3
• Polarizability: 42.85373 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: 4.25
• LOG S: -6.09
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5