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

• ChemBase ID: 403976
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)CC(NC(=O)c2cc(n3cnnc3)ccc2)C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C21H21N5O2/c27-20-12-18(13-25(20)10-9-16-5-2-1-3-6-16)24-21(28)17-7-4-8-19(11-17)26-14-22-23-15-26/h1-8,11,14-15,18H,9-10,12-13H2,(H,24,28)
• InChIKey: QBJJDCQJFAPGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.289509
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1069211
• LogD (pH = 7.4): 1.1070553
• Log P: 1.107057
• Molar Refractivity: 117.6661 cm^3
• Polarizability: 40.48865 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