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

• ChemBase ID: 540171
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(c3nc[nH]n3)cc2)C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C21H21N5O2/c27-19-12-18(13-26(19)11-10-15-4-2-1-3-5-15)24-21(28)17-8-6-16(7-9-17)20-22-14-23-25-20/h1-9,14,18H,10-13H2,(H,24,28)(H,22,23,25)
• InChIKey: SGHCVMYSPVHYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.25776
• LogD (pH = 7.4): 2.254023
• Log P: 2.2578514
• Molar Refractivity: 117.7741 cm^3
• Polarizability: 40.483253 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.82
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6