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

• ChemBase ID: 579203
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O2/c1-19(2)30(18-23-12-13-26(32)28-23)16-22-17-31(15-20-8-4-3-5-9-20)29-27(22)25-14-21-10-6-7-11-24(21)33-25/h3-11,14,17,19,23H,12-13,15-16,18H2,1-2H3,(H,28,32)
• InChIKey: UBWFSLLRPORAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.255327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1206625
• LogD (pH = 7.4): 2.7628424
• Log P: 4.261192
• Molar Refractivity: 140.726 cm^3
• Polarizability: 52.475456 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.63
• LOG S: -3.41
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7