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1-{1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

ChemBase ID: 370536
Molecular Formular: C19H28N6O
Molecular Mass: 356.46522
Monoisotopic Mass: 356.23245955
SMILES and InChIs

SMILES:
C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1cn(nc1)CC)CC2
Canonical SMILES:
CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnn(c1)CC)nc[nH]2
InChI:
InChI=1S/C19H28N6O/c1-3-17(26)25-8-5-16-18(21-14-20-16)19(25)6-9-23(10-7-19)12-15-11-22-24(4-2)13-15/h11,13-14H,3-10,12H2,1-2H3,(H,20,21)
InChIKey:
SQAAKTHLJHVMDW-UHFFFAOYSA-N

Cite this record

CBID:370536 http://www.chembase.cn/molecule-370536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
IUPAC Traditional name
1-{1'-[(1-ethylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
Synonyms
1'-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.349989  H Acceptors
H Donor LogD (pH = 5.5) -2.1249285 
LogD (pH = 7.4) -0.20176299  Log P 0.3003572 
Molar Refractivity 112.9844 cm3 Polarizability 38.67917 Å3
Polar Surface Area 70.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.02  LOG S -3.13 
Polar Surface Area 70.05 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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