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

• ChemBase ID: 494262
• Molecular Formular: C14H13FN6
• Molecular Mass: 284.2916232
• Monoisotopic Mass: 284.11857267
• SMILES: n1c(c2c(F)cccc2)cnnc1NCCn1nccc1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCCn1cccn1
• InChI: InChI=1S/C14H13FN6/c15-12-5-2-1-4-11(12)13-10-17-20-14(19-13)16-7-9-21-8-3-6-18-21/h1-6,8,10H,7,9H2,(H,16,19,20)
• InChIKey: YRJBROZNNMUOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2812195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6267306
• LogD (pH = 7.4): 1.6268857
• Log P: 1.6268882
• Molar Refractivity: 90.6984 cm^3
• Polarizability: 29.419704 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: 2.27
• LOG S: -3.79
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5