1-tert-butyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 509865
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1nc(nc1C)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H25N5O2/c1-10-17-11(2)20(18-10)7-6-16-14(22)12-8-13(21)19(9-12)15(3,4)5/h12H,6-9H2,1-5H3,(H,16,22)
• InChIKey: UVYPJRIBTYCVNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.416206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34525368
• LogD (pH = 7.4): -0.3443361
• Log P: -0.34432438
• Molar Refractivity: 94.9966 cm^3
• Polarizability: 31.770607 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.86
• LOG S: -2.02
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5