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

• ChemBase ID: 392062
• Molecular Formular: C22H18N6O
• Molecular Mass: 382.41792
• Monoisotopic Mass: 382.15420923
• SMILES: n1(ncc(c1)CNc1nc(c2oc3c(c2)cccc3)cnn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H18N6O/c1-15-6-2-4-8-19(15)28-14-16(12-25-28)11-23-22-26-18(13-24-27-22)21-10-17-7-3-5-9-20(17)29-21/h2-10,12-14H,11H2,1H3,(H,23,26,27)
• InChIKey: OIUPHKSDORABGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.477871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6574085
• LogD (pH = 7.4): 3.657439
• Log P: 3.6574428
• Molar Refractivity: 114.2237 cm^3
• Polarizability: 44.470963 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: 4.7
• LOG S: -6.64
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5