5-(3-fluorophenyl)-N-[3-(propan-2-yloxy)propyl]-1,2,4-triazin-3-amine

• ChemBase ID: 440871
• Molecular Formular: C15H19FN4O
• Molecular Mass: 290.3359632
• Monoisotopic Mass: 290.15428947
• SMILES: n1c(nncc1c1cc(F)ccc1)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNc1nncc(n1)c1cccc(c1)F)C
• InChI: InChI=1S/C15H19FN4O/c1-11(2)21-8-4-7-17-15-19-14(10-18-20-15)12-5-3-6-13(16)9-12/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,17,19,20)
• InChIKey: IBZNDQWZYNQVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-N-[3-(propan-2-yloxy)propyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(3-fluorophenyl)-N-(3-isopropoxypropyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(3-fluorophenyl)-N-(3-isopropoxypropyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1835737
• LogD (pH = 7.4): 2.1836731
• Log P: 2.1836746
• Molar Refractivity: 82.7823 cm^3
• Polarizability: 31.142673 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -4.29
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 6