1-ethyl-5-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase ID: 865409
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: C1(C(=O)NCCCn2nncc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCCn1nncc1
• InChI: InChI=1S/C12H19N5O2/c1-2-16-9-10(8-11(16)18)12(19)13-4-3-6-17-7-5-14-15-17/h5,7,10H,2-4,6,8-9H2,1H3,(H,13,19)
• InChIKey: ITKYGZJCYISHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-5-oxo-N-[3-(1,2,3-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
• Synonyms: 1-ethyl-5-oxo-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.313069
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2950827
• LogD (pH = 7.4): -1.2950752
• Log P: -1.295075
• Molar Refractivity: 80.9228 cm^3
• Polarizability: 26.436579 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: -1.37
• LOG S: -1.28
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6