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

• ChemBase ID: 425632
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCCCn1nccc1
• Canonical SMILES: C(Nc1nncc(n1)c1cc2c(o1)cccc2)CCn1cccn1
• InChI: InChI=1S/C17H16N6O/c1-2-6-15-13(5-1)11-16(24-15)14-12-19-22-17(21-14)18-7-3-9-23-10-4-8-20-23/h1-2,4-6,8,10-12H,3,7,9H2,(H,18,21,22)
• InChIKey: JGQWTVRNBWQJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6231308
• LogD (pH = 7.4): 1.6232686
• Log P: 1.6232705
• Molar Refractivity: 104.066 cm^3
• Polarizability: 35.99909 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -4.72
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6