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

• ChemBase ID: 508785
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-13(2)24(12-15-8-9-18(25)21-15)11-14-10-23(3)22-19(14)16-6-4-5-7-17(16)20/h4-7,10,13,15H,8-9,11-12H2,1-3H3,(H,21,25)
• InChIKey: IYJQKZGBLULAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885624
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56363463
• LogD (pH = 7.4): 1.0612578
• Log P: 2.600296
• Molar Refractivity: 107.6112 cm^3
• Polarizability: 38.076324 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -1.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5