1-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}butan-2-ol

• ChemBase ID: 337422
• Molecular Formular: C13H15FN4O
• Molecular Mass: 262.2828032
• Monoisotopic Mass: 262.12298934
• SMILES: n1c(nncc1c1cc(F)ccc1)NCC(O)CC
• Canonical SMILES: CCC(CNc1nncc(n1)c1cccc(c1)F)O
• InChI: InChI=1S/C13H15FN4O/c1-2-11(19)7-15-13-17-12(8-16-18-13)9-4-3-5-10(14)6-9/h3-6,8,11,19H,2,7H2,1H3,(H,15,17,18)
• InChIKey: GIXGAOZODQWUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}butan-2-ol
• IUPAC Traditional name: 1-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}butan-2-ol
• Synonyms: 1-{[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]amino}-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.900569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6462085
• LogD (pH = 7.4): 1.6463002
• Log P: 1.6463027
• Molar Refractivity: 72.9411 cm^3
• Polarizability: 27.394161 Å^3
• Polar Surface Area: 70.93 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: 2.15
• LOG S: -3.29
• Polar Surface Area: 70.93 Å^2
• Rotatable Bonds: 4