N-{1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

• ChemBase ID: 472954
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CCCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCCC1)CCOc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-17(8-11-25-16-6-2-1-3-7-16)20-15-12-19-22(13-15)14-18(24)21-9-4-5-10-21/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,20,23)
• InChIKey: ISZMRLNSNVUSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide
• IUPAC Traditional name: N-{1-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrazol-4-yl}-3-phenoxypropanamide
• Synonyms: N-{1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-pyrazol-4-yl}-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9169055
• LogD (pH = 7.4): 0.9169051
• Log P: 0.91692287
• Molar Refractivity: 105.7271 cm^3
• Polarizability: 35.683296 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: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -3.59
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7