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

• ChemBase ID: 479926
• Molecular Formular: C20H17FN6
• Molecular Mass: 360.3875832
• Monoisotopic Mass: 360.14987279
• SMILES: n1(ncc(c1)CNc1nc(c2c(F)cccc2)cnn1)Cc1ccccc1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C20H17FN6/c21-18-9-5-4-8-17(18)19-12-23-26-20(25-19)22-10-16-11-24-27(14-16)13-15-6-2-1-3-7-15/h1-9,11-12,14H,10,13H2,(H,22,25,26)
• InChIKey: YGVOKXSBWYQSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.660275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2740228
• LogD (pH = 7.4): 3.27411
• Log P: 3.2741137
• Molar Refractivity: 115.8346 cm^3
• Polarizability: 38.998016 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -5.65
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6