methyl 4-(4-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)benzoate

• ChemBase ID: 321745
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c1(c2c(CN3CCN(c4ccc(C(=O)OC)cc4)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C24H24N4O3/c1-30-24(29)17-6-8-20(9-7-17)28-12-10-27(11-13-28)16-19-15-25-26-23(19)22-14-18-4-2-3-5-21(18)31-22/h2-9,14-15H,10-13,16H2,1H3,(H,25,26)
• InChIKey: UMIKBMUDIWMVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)benzoate
• Synonyms: methyl 4-(4-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8860829
• LogD (pH = 7.4): 3.5929844
• Log P: 4.0727434
• Molar Refractivity: 120.3448 cm^3
• Polarizability: 47.656975 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.26
• LOG S: -5.12
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5