5-[({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase ID: 582655
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c2c(CN(CC3NC(=O)CC3)C(C)C)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-13(2)24(12-16-7-8-19(25)22-16)11-15-10-21-23-20(15)18-9-14-5-3-4-6-17(14)26-18/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: QPAKPCCCSDLMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7406451
• LogD (pH = 7.4): 0.8920438
• Log P: 2.4130425
• Molar Refractivity: 100.8974 cm^3
• Polarizability: 41.0843 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -1.21
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5