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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 and InChIs

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

Cite this record

CBID:370169 http://www.chembase.cn/molecule-370169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18232451 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.425858  H Acceptors
H Donor LogD (pH = 5.5) 2.415366 
LogD (pH = 7.4) 2.4153662  Log P 2.4153662 
Molar Refractivity 147.2494 cm3 Polarizability 51.897247 Å3
Polar Surface Area 84.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.19  LOG S -5.2 
Polar Surface Area 84.74 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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