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

• ChemBase ID: 641676
• Molecular Formular: C19H23ClN4O2
• Molecular Mass: 374.86452
• Monoisotopic Mass: 374.15095368
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCn1nccc1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CCCn1cccn1
• InChI: InChI=1S/C19H23ClN4O2/c20-16-5-1-4-15(12-16)7-11-23-14-17(13-19(23)26)22-18(25)6-2-9-24-10-3-8-21-24/h1,3-5,8,10,12,17H,2,6-7,9,11,13-14H2,(H,22,25)
• InChIKey: HLAIDMWQNKLBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.682187
• LogD (pH = 7.4): 1.6823215
• Log P: 1.6823232
• Molar Refractivity: 111.4925 cm^3
• Polarizability: 38.723843 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -3.16
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8