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

• ChemBase ID: 411395
• Molecular Formular: C20H18FN5
• Molecular Mass: 347.3888232
• Monoisotopic Mass: 347.15462382
• SMILES: n1c(nncc1c1cc(F)ccc1)NCCCn1ccc2c1cccc2
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H18FN5/c21-17-7-3-6-16(13-17)18-14-23-25-20(24-18)22-10-4-11-26-12-9-15-5-1-2-8-19(15)26/h1-3,5-9,12-14H,4,10-11H2,(H,22,24,25)
• InChIKey: GLWKZIMKHLXPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.84777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5813253
• LogD (pH = 7.4): 3.5814245
• Log P: 3.581426
• Molar Refractivity: 102.6436 cm^3
• Polarizability: 39.663692 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.83
• LOG S: -6.16
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6