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

• ChemBase ID: 376024
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(c2c(CN3CCN(C(=O)c4occc4)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-21(18-6-3-11-27-18)25-9-7-24(8-10-25)14-16-13-22-23-20(16)19-12-15-4-1-2-5-17(15)28-19/h1-6,11-13H,7-10,14H2,(H,22,23)
• InChIKey: GXKCPILAXBQYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3721133
• LogD (pH = 7.4): 2.2783937
• Log P: 2.3194618
• Molar Refractivity: 105.1536 cm^3
• Polarizability: 41.781075 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -3.7
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4