1-(2-methylpropyl)-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 507863
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c2c(n[nH]1)CCCC2)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)10-22-11-13(9-17(22)23)18(24)19-8-7-16-14-5-3-4-6-15(14)20-21-16/h12-13H,3-11H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: RGEUEFZAZKRAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methylpropyl)-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: 1-isobutyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.476247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0176626
• LogD (pH = 7.4): 1.0185324
• Log P: 1.0185435
• Molar Refractivity: 93.8049 cm^3
• Polarizability: 35.57602 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.3
• LOG S: -3.59
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6