ethyl 5-({[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)furan-2-carboxylate

• ChemBase ID: 362356
• Molecular Formular: C17H15FN4O3
• Molecular Mass: 342.3244032
• Monoisotopic Mass: 342.11281858
• SMILES: c1(oc(cc1)CNc1nc(c2c(F)cccc2)cnn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNc1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C17H15FN4O3/c1-2-24-16(23)15-8-7-11(25-15)9-19-17-21-14(10-20-22-17)12-5-3-4-6-13(12)18/h3-8,10H,2,9H2,1H3,(H,19,21,22)
• InChIKey: SUVMTMGGIVFHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-({[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)furan-2-carboxylate
• Synonyms: ethyl 5-({[5-(2-fluorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.622498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.462291
• LogD (pH = 7.4): 2.4622881
• Log P: 2.4623132
• Molar Refractivity: 91.3609 cm^3
• Polarizability: 34.024094 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -4.98
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5