(2R)-N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 848002
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1)NC(=O)[C@@H]1NC(=O)CC1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)Nc1nn(c2c1ccc(c2)OC(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-14(2)29-16-8-9-17-19(12-16)26(13-15-6-4-3-5-7-15)25-21(17)24-22(28)18-10-11-20(27)23-18/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,23,27)(H,24,25,28)/t18-/m1/s1
• InChIKey: RCACJNYHCSUVDV-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-[1-benzyl-6-(propan-2-yloxy)-1H-indazol-3-yl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-N-(1-benzyl-6-isopropoxyindazol-3-yl)-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-(1-benzyl-6-isopropoxy-1H-indazol-3-yl)-5-oxo-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.766005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9260087
• LogD (pH = 7.4): 2.925842
• Log P: 2.9260125
• Molar Refractivity: 122.1529 cm^3
• Polarizability: 43.079567 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