ethyl 5-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 385108
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)[C@H]1NC(=O)CC1)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)[C@@H]1CCC(=O)N1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N4O4/c1-2-31-23(30)21-17-15-26(22(29)18-10-11-20(28)24-18)14-12-19(17)27(25-21)13-6-9-16-7-4-3-5-8-16/h3-5,7-8,18H,2,6,9-15H2,1H3,(H,24,28)/t18-/m0/s1
• InChIKey: FIDKXLNVOJHMGN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-[(2S)-5-oxopyrrolidine-2-carbonyl]-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 5-(5-oxo-L-prolyl)-1-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.854123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6380975
• LogD (pH = 7.4): 1.6379641
• Log P: 1.6380994
• Molar Refractivity: 126.8874 cm^3
• Polarizability: 44.098118 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.57
• LOG S: -3.96
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 6