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

• ChemBase ID: 450066
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)Cc1ccccc1)NC(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-14(2)29-18-10-6-9-17-20(18)21(24-22(28)16-11-12-19(27)23-16)25-26(17)13-15-7-4-3-5-8-15/h3-10,14,16H,11-13H2,1-2H3,(H,23,27)(H,24,25,28)/t16-/m0/s1
• InChIKey: PDTIVUZNHAQYQM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.841614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9260082
• LogD (pH = 7.4): 2.925867
• Log P: 2.9260125
• Molar Refractivity: 122.1529 cm^3
• Polarizability: 43.082695 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.87
• LOG S: -3.66
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6