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

• ChemBase ID: 604077
• Molecular Formular: C20H19FN6
• Molecular Mass: 362.4034632
• Monoisotopic Mass: 362.16552286
• SMILES: n1c([nH]c2c1cc(cc2)C)C(Nc1nc(c2c(F)cccc2)cnn1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)Nc1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C20H19FN6/c1-3-15(19-23-16-9-8-12(2)10-17(16)24-19)25-20-26-18(11-22-27-20)13-6-4-5-7-14(13)21/h4-11,15H,3H2,1-2H3,(H,23,24)(H,25,26,27)
• InChIKey: BUGGFQQYYKJNSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.458772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8439345
• LogD (pH = 7.4): 4.0811887
• Log P: 4.085913
• Molar Refractivity: 104.6152 cm^3
• Polarizability: 40.608574 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.29
• LOG S: -5.41
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4