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

• ChemBase ID: 447070
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ncc2c1cccc2)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c25-19-12-16(14-23(19)17-7-2-3-8-17)20(26)21-10-5-11-24-18-9-4-1-6-15(18)13-22-24/h1,4,6,9,13,16-17H,2-3,5,7-8,10-12,14H2,(H,21,26)
• InChIKey: KYFSBZYXQJXODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.71429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1025589
• LogD (pH = 7.4): 1.1025724
• Log P: 1.1025726
• Molar Refractivity: 110.5581 cm^3
• Polarizability: 39.536404 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: 1.81
• LOG S: -3.33
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6