N-[3-(1H-indazol-1-yl)propyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 686114
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ncc2c1cccc2)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C18H24N4O2/c1-13(2)21-12-15(10-17(21)23)18(24)19-8-5-9-22-16-7-4-3-6-14(16)11-20-22/h3-4,6-7,11,13,15H,5,8-10,12H2,1-2H3,(H,19,24)
• InChIKey: ZFUOORBDFJDAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-1-isopropyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-1-isopropyl-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.723837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52124006
• LogD (pH = 7.4): 0.5212535
• Log P: 0.5212537
• Molar Refractivity: 103.3123 cm^3
• Polarizability: 36.58152 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: 1.19
• LOG S: -2.61
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6