5-(3-fluorophenyl)-N-(3-phenylpropyl)-1,2,4-triazin-3-amine

• ChemBase ID: 764984
• Molecular Formular: C18H17FN4
• Molecular Mass: 308.3527832
• Monoisotopic Mass: 308.14372478
• SMILES: n1c(nncc1c1cc(F)ccc1)NCCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCCCc1ccccc1
• InChI: InChI=1S/C18H17FN4/c19-16-10-4-9-15(12-16)17-13-21-23-18(22-17)20-11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12-13H,5,8,11H2,(H,20,22,23)
• InChIKey: JGCSIVDHYNVQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-N-(3-phenylpropyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3-fluorophenyl)-N-(3-phenylpropyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(3-fluorophenyl)-N-(3-phenylpropyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8549094
• LogD (pH = 7.4): 3.8550088
• Log P: 3.8550103
• Molar Refractivity: 91.6746 cm^3
• Polarizability: 34.447388 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.56
• LOG S: -5.31
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6