1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 450050
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: c1(c2c(CN3CCN(C(=O)c4nc[nH]n4)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H19N7O2/c27-19(18-20-12-22-24-18)26-7-5-25(6-8-26)11-14-10-21-23-17(14)16-9-13-3-1-2-4-15(13)28-16/h1-4,9-10,12H,5-8,11H2,(H,21,23)(H,20,22,24)
• InChIKey: QWSVFYIWBKGDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.233223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.62508124
• LogD (pH = 7.4): 1.5061004
• Log P: 1.4805223
• Molar Refractivity: 105.2851 cm^3
• Polarizability: 40.846462 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.47
• LOG S: -2.35
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 4