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

• ChemBase ID: 354047
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1nncc1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCn1nncc1
• InChI: InChI=1S/C14H23N5O2/c1-14(2,3)19-10-11(9-12(19)20)13(21)15-5-4-7-18-8-6-16-17-18/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,15,21)
• InChIKey: NOTYSBSTZJJAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.44959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.597931
• LogD (pH = 7.4): -0.59792346
• Log P: -0.59792334
• Molar Refractivity: 89.9798 cm^3
• Polarizability: 30.096106 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: -0.68
• LOG S: -2.07
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6