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N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

ChemBase ID: 323638
Molecular Formular: C21H21N5O2
Molecular Mass: 375.42374
Monoisotopic Mass: 375.16952494
SMILES and InChIs

SMILES:
c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)cn(nc1)c1ccccc1
Canonical SMILES:
O=C1CC[C@H](N1)CN(C(=O)c1cnn(c1)c1ccccc1)Cc1ccccn1
InChI:
InChI=1S/C21H21N5O2/c27-20-10-9-18(24-20)15-25(14-17-6-4-5-11-22-17)21(28)16-12-23-26(13-16)19-7-2-1-3-8-19/h1-8,11-13,18H,9-10,14-15H2,(H,24,27)/t18-/m0/s1
InChIKey:
OKGSHMLDZMWFIG-SFHVURJKSA-N

Cite this record

CBID:323638 http://www.chembase.cn/molecule-323638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
IUPAC Traditional name
N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
Synonyms
N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11461226 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 13.777453  H Acceptors
H Donor LogD (pH = 5.5) 1.236284 
LogD (pH = 7.4) 1.2537346  Log P 1.2539622 
Molar Refractivity 105.1841 cm3 Polarizability 40.46479 Å3
Polar Surface Area 80.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.68  LOG S -1.37 
Polar Surface Area 80.12 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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