N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 577549
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccccc2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H21N5O2/c27-20-12-17(13-25(20)11-10-16-6-2-1-3-7-16)24-21(28)18-8-4-5-9-19(18)26-15-22-14-23-26/h1-9,14-15,17H,10-13H2,(H,24,28)
• InChIKey: PQAVYJGVKFITNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC Traditional name: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(1,2,4-triazol-1-yl)benzamide
• Synonyms: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-(1H-1,2,4-triazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7035465
• LogD (pH = 7.4): 1.7036418
• Log P: 1.7036431
• Molar Refractivity: 107.0373 cm^3
• Polarizability: 40.48209 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -3.12
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6