3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 424581
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)CCC1(NC(=O)CC1)CC
• Canonical SMILES: CCC1(CCC(=O)NCc2c[nH]nc2c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C19H24N4O2/c1-2-19(11-9-17(25)22-19)10-8-16(24)20-12-15-13-21-23-18(15)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,20,24)(H,21,23)(H,22,25)
• InChIKey: ACKNMQBBVMIWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• Synonyms: 3-(2-ethyl-5-oxo-2-pyrrolidinyl)-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.023189
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7652663
• LogD (pH = 7.4): 1.7653788
• Log P: 1.7653804
• Molar Refractivity: 96.4124 cm^3
• Polarizability: 38.183582 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.47
• LOG S: -2.0
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6