1-tert-butyl-N-[3-(1H-indazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 487853
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ncc2c1cccc2)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)22-13-15(11-17(22)24)18(25)20-9-6-10-23-16-8-5-4-7-14(16)12-21-23/h4-5,7-8,12,15H,6,9-11,13H2,1-3H3,(H,20,25)
• InChIKey: KKNZTNTUYGYSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[3-(1H-indazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[3-(indazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[3-(1H-indazol-1-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.765327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8018167
• LogD (pH = 7.4): 0.80183023
• Log P: 0.8018304
• Molar Refractivity: 107.9505 cm^3
• Polarizability: 38.42393 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -3.01
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6