N-(2-ethoxyphenyl)-3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide

• ChemBase ID: 550456
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N1C(Cn2nccc2)CCC1)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C19H24N4O3/c1-2-26-17-9-4-3-8-16(17)21-18(24)13-19(25)23-12-5-7-15(23)14-22-11-6-10-20-22/h3-4,6,8-11,15H,2,5,7,12-14H2,1H3,(H,21,24)
• InChIKey: IIYXMHPNAUAESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-3-oxo-3-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
• Synonyms: N-(2-ethoxyphenyl)-3-oxo-3-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.15827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6377444
• LogD (pH = 7.4): 1.6378675
• Log P: 1.6378763
• Molar Refractivity: 110.2961 cm^3
• Polarizability: 37.5186 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.96
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7