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

• ChemBase ID: 546749
• Molecular Formular: C19H16FN5
• Molecular Mass: 333.3622432
• Monoisotopic Mass: 333.13897376
• SMILES: n1c(nncc1c1ccc(cc1)F)NCCn1ccc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H16FN5/c20-16-7-5-14(6-8-16)17-13-22-24-19(23-17)21-10-12-25-11-9-15-3-1-2-4-18(15)25/h1-9,11,13H,10,12H2,(H,21,23,24)
• InChIKey: YEELZCQQHJFDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5213196
• LogD (pH = 7.4): 3.5214639
• Log P: 3.5214663
• Molar Refractivity: 97.7782 cm^3
• Polarizability: 37.81508 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -5.71
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5