ethyl 1-benzyl-5-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 370169
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN1C(=O)CC(C1)c1ccccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CN1CC(CC1=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H30N4O4/c1-2-36-28(35)27-23-18-30(14-13-24(23)32(29-27)16-20-9-5-3-6-10-20)26(34)19-31-17-22(15-25(31)33)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
• InChIKey: VLDHTQZHNZBOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-benzyl-5-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.425858
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.415366
• LogD (pH = 7.4): 2.4153662
• Log P: 2.4153662
• Molar Refractivity: 147.2494 cm^3
• Polarizability: 51.897247 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -5.2
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 6