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

• ChemBase ID: 503556
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1cnnc1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CCn1cnnc1
• InChI: InChI=1S/C17H20ClN5O2/c18-14-3-1-2-13(8-14)4-7-23-10-15(9-17(23)25)21-16(24)5-6-22-11-19-20-12-22/h1-3,8,11-12,15H,4-7,9-10H2,(H,21,24)
• InChIKey: XWLFACPZFCDEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.563622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11028083
• LogD (pH = 7.4): 0.110552885
• Log P: 0.11055638
• Molar Refractivity: 95.9018 cm^3
• Polarizability: 36.047306 Å^3
• Polar Surface Area: 80.12 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: 0.19
• LOG S: -3.31
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7