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

• ChemBase ID: 735987
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: C1(=O)N(CC(C1)NC(=O)CCn1ncnc1)CCCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCCc1ccccc1)CCn1cncn1
• InChI: InChI=1S/C18H23N5O2/c24-17(8-10-23-14-19-13-20-23)21-16-11-18(25)22(12-16)9-4-7-15-5-2-1-3-6-15/h1-3,5-6,13-14,16H,4,7-12H2,(H,21,24)
• InChIKey: QQLZHBNLEINXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5474234
• LogD (pH = 7.4): 0.54766333
• Log P: 0.54766643
• Molar Refractivity: 105.7078 cm^3
• Polarizability: 35.968998 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -3.02
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8