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3-(2,2-dimethylpropyl)-5-{spiro[2.3]hexane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

ChemBase ID: 370254
Molecular Formular: C18H27N3O
Molecular Mass: 301.42648
Monoisotopic Mass: 301.2154125
SMILES and InChIs

SMILES:
c12c(n[nH]c2CCN(C(=O)C2C3(C2)CCC3)C1)CC(C)(C)C
Canonical SMILES:
O=C(C1CC21CCC2)N1CCc2c(C1)c(n[nH]2)CC(C)(C)C
InChI:
InChI=1S/C18H27N3O/c1-17(2,3)10-15-12-11-21(8-5-14(12)19-20-15)16(22)13-9-18(13)6-4-7-18/h13H,4-11H2,1-3H3,(H,19,20)
InChIKey:
YHLDTNVXRBAINK-UHFFFAOYSA-N

Cite this record

CBID:370254 http://www.chembase.cn/molecule-370254.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,2-dimethylpropyl)-5-{spiro[2.3]hexane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
IUPAC Traditional name
3-(2,2-dimethylpropyl)-5-{spiro[2.3]hexane-1-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
Synonyms
3-(2,2-dimethylpropyl)-5-(spiro[2.3]hex-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.421786  H Acceptors
H Donor LogD (pH = 5.5) 2.3876262 
LogD (pH = 7.4) 2.3881485  Log P 2.3881552 
Molar Refractivity 87.9216 cm3 Polarizability 33.694427 Å3
Polar Surface Area 48.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.86  LOG S -2.99 
Polar Surface Area 48.99 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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