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

• ChemBase ID: 617692
• Molecular Formular: C17H19FN6
• Molecular Mass: 326.3713632
• Monoisotopic Mass: 326.16552286
• SMILES: c1([nH]nc(c1)CNc1nc(c2cc(F)ccc2)cnn1)C(C)(C)C
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H19FN6/c1-17(2,3)15-8-13(22-23-15)9-19-16-21-14(10-20-24-16)11-5-4-6-12(18)7-11/h4-8,10H,9H2,1-3H3,(H,22,23)(H,19,21,24)
• InChIKey: LCDMFWCSQDWAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.868424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.972291
• LogD (pH = 7.4): 2.972477
• Log P: 2.9724936
• Molar Refractivity: 94.0272 cm^3
• Polarizability: 34.927868 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: 3.22
• LOG S: -5.27
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5