N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 519660
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1nc(cc1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CCn1ccc(n1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-14-5-9-24(22-14)10-7-18(25)21-17-12-19(26)23(13-17)8-6-15-3-2-4-16(20)11-15/h2-5,9,11,17H,6-8,10,12-13H2,1H3,(H,21,25)
• InChIKey: YUYRBCFGYGDJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.727487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5239573
• LogD (pH = 7.4): 1.5250187
• Log P: 1.5250323
• Molar Refractivity: 111.329 cm^3
• Polarizability: 38.645683 Å^3
• Polar Surface Area: 67.23 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: 3.24
• LOG S: -4.3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7