5-(1-benzofuran-2-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 856463
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H16N6O/c1-2-23-11-12(9-20-23)8-18-17-21-14(10-19-22-17)16-7-13-5-3-4-6-15(13)24-16/h3-7,9-11H,2,8H2,1H3,(H,18,21,22)
• InChIKey: ZOBVIAYBUVATTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-[(1-ethylpyrazol-4-yl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(1-benzofuran-2-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.478675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8427923
• LogD (pH = 7.4): 1.8428665
• Log P: 1.842871
• Molar Refractivity: 104.4728 cm^3
• Polarizability: 35.99473 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -4.9
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4