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

• ChemBase ID: 576592
• Molecular Formular: C20H20FN5
• Molecular Mass: 349.4047032
• Monoisotopic Mass: 349.17027389
• SMILES: n1c(c2c(F)cccc2)cnnc1NCCCN1c2c(CC1)cccc2
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H20FN5/c21-17-8-3-2-7-16(17)18-14-23-25-20(24-18)22-11-5-12-26-13-10-15-6-1-4-9-19(15)26/h1-4,6-9,14H,5,10-13H2,(H,22,24,25)
• InChIKey: ZMJGDTUMJAMZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.80932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3492012
• LogD (pH = 7.4): 3.4061437
• Log P: 3.4069202
• Molar Refractivity: 104.3986 cm^3
• Polarizability: 38.540474 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 4.8
• LOG S: -4.42