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

• ChemBase ID: 545804
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)N(CCn1nccc1)CC
• Canonical SMILES: CCN(c1nncc(n1)c1cc2c(o1)cccc2)CCn1cccn1
• InChI: InChI=1S/C18H18N6O/c1-2-23(10-11-24-9-5-8-20-24)18-21-15(13-19-22-18)17-12-14-6-3-4-7-16(14)25-17/h3-9,12-13H,2,10-11H2,1H3
• InChIKey: YKPWYXGCZBIZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5552478
• LogD (pH = 7.4): 2.5553827
• Log P: 2.5553844
• Molar Refractivity: 108.184 cm^3
• Polarizability: 37.84336 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.42
• LOG S: -4.22
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5