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

• ChemBase ID: 789716
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: n1c(c2c(n1c1ccc(cc1)OC)cccc2OC(C)C)NC(=O)[C@H]1NC(=O)CC1
• Canonical SMILES: COc1ccc(cc1)n1nc(c2c1cccc2OC(C)C)NC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C22H24N4O4/c1-13(2)30-18-6-4-5-17-20(18)21(24-22(28)16-11-12-19(27)23-16)25-26(17)14-7-9-15(29-3)10-8-14/h4-10,13,16H,11-12H2,1-3H3,(H,23,27)(H,24,25,28)/t16-/m0/s1
• InChIKey: NYJCGXJUBQLXLU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.823563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7018235
• LogD (pH = 7.4): 2.701675
• Log P: 2.7018266
• Molar Refractivity: 113.4618 cm^3
• Polarizability: 44.51297 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -3.43
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6