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N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

ChemBase ID: 865680
Molecular Formular: C20H21N5O2
Molecular Mass: 363.41304
Monoisotopic Mass: 363.16952494
SMILES and InChIs

SMILES:
c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1c2c(cnc1C)CNCC2
Canonical SMILES:
O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCc1c(C)ncc2c1CCNC2
InChI:
InChI=1S/C20H21N5O2/c1-13-17(16-7-8-21-10-14(16)11-22-13)12-23-20(27)18-9-19(26)25(24-18)15-5-3-2-4-6-15/h2-6,9,11,21,24H,7-8,10,12H2,1H3,(H,23,27)
InChIKey:
BDLBARRHLZHUFJ-UHFFFAOYSA-N

Cite this record

CBID:865680 http://www.chembase.cn/molecule-865680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
IUPAC Traditional name
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
Synonyms
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66720294 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 5.1072273  H Acceptors
H Donor LogD (pH = 5.5) -1.1598758 
LogD (pH = 7.4) -1.006564  Log P -1.0128961 
Molar Refractivity 113.9449 cm3 Polarizability 38.80383 Å3
Polar Surface Area 86.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.05  LOG S -1.9 
Polar Surface Area 91.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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