1-cyclopentyl-4-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one

• ChemBase ID: 373468
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC1CN(C(=O)C1)C1CCCC1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)CC1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C21H27FN4O/c1-25(12-15-10-20(27)26(13-15)19-4-2-3-5-19)14-17-11-23-24-21(17)16-6-8-18(22)9-7-16/h6-9,11,15,19H,2-5,10,12-14H2,1H3,(H,23,24)
• InChIKey: PZOCCENWASEUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-[({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 1-cyclopentyl-4-{[{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42790145
• LogD (pH = 7.4): 1.0286441
• Log P: 2.881801
• Molar Refractivity: 104.8767 cm^3
• Polarizability: 41.10281 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.62
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6