(2S)-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 487345
• Molecular Formular: C21H21FN4O3
• Molecular Mass: 396.4148432
• Monoisotopic Mass: 396.15976877
• SMILES: n1c(c2c(n1c1ccc(cc1)F)cccc2OC(C)C)NC(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O3/c1-12(2)29-17-5-3-4-16-19(17)20(24-21(28)15-10-11-18(27)23-15)25-26(16)14-8-6-13(22)7-9-14/h3-9,12,15H,10-11H2,1-2H3,(H,23,27)(H,24,25,28)/t15-/m0/s1
• InChIKey: VMZDISFZASUYJY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-5-oxo-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.795897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0021966
• LogD (pH = 7.4): 3.0020387
• Log P: 3.0021996
• Molar Refractivity: 107.215 cm^3
• Polarizability: 41.657303 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.61
• LOG S: -3.46
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5