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

• ChemBase ID: 690948
• Molecular Formular: C18H19F3N6
• Molecular Mass: 376.3788696
• Monoisotopic Mass: 376.1623293
• SMILES: c1([nH]nc(c1)CNc1nc(c2ccc(C(F)(F)F)cc2)cnn1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CNc1nncc(n1)c1ccc(cc1)C(F)(F)F)(C)C
• InChI: InChI=1S/C18H19F3N6/c1-17(2,3)15-8-13(25-26-15)9-22-16-24-14(10-23-27-16)11-4-6-12(7-5-11)18(19,20)21/h4-8,10H,9H2,1-3H3,(H,25,26)(H,22,24,27)
• InChIKey: JDFIJQCAZPTOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.878539
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.707411
• LogD (pH = 7.4): 3.7076235
• Log P: 3.7076402
• Molar Refractivity: 99.7845 cm^3
• Polarizability: 36.272545 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.97
• LOG S: -6.35
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5