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

• ChemBase ID: 740811
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cn(nc1)C)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1cccc(c1)Cl)CCc1cnn(c1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-23-12-15(11-21-23)5-6-18(25)22-17-10-19(26)24(13-17)8-7-14-3-2-4-16(20)9-14/h2-4,9,11-12,17H,5-8,10,13H2,1H3,(H,22,25)
• InChIKey: KIRICKUHBOCLLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7608796
• LogD (pH = 7.4): 1.7609817
• Log P: 1.760983
• Molar Refractivity: 111.8621 cm^3
• Polarizability: 38.643932 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: 2.38
• LOG S: -4.29
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7