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4-[1-(pyridin-2-ylmethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

ChemBase ID: 340147
Molecular Formular: C25H26F3N5O2
Molecular Mass: 485.5014496
Monoisotopic Mass: 485.20385976
SMILES and InChIs

SMILES:
c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CCOCC1
Canonical SMILES:
O=C(c1nn(c2c1CN(CC2)Cc1cccc(c1)C(F)(F)F)Cc1ccccn1)N1CCOCC1
InChI:
InChI=1S/C25H26F3N5O2/c26-25(27,28)19-5-3-4-18(14-19)15-31-9-7-22-21(17-31)23(24(34)32-10-12-35-13-11-32)30-33(22)16-20-6-1-2-8-29-20/h1-6,8,14H,7,9-13,15-17H2
InChIKey:
CQMDNLDYKNKPOQ-UHFFFAOYSA-N

Cite this record

CBID:340147 http://www.chembase.cn/molecule-340147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-(pyridin-2-ylmethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
IUPAC Traditional name
4-[1-(pyridin-2-ylmethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
Synonyms
3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-5-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13830676 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)
H Acceptors H Donor
LogD (pH = 5.5) 1.8689258  LogD (pH = 7.4) 2.699512 
Log P 2.7296274  Molar Refractivity 136.8957 cm3
Polarizability 46.499863 Å3 Polar Surface Area 63.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.21  LOG S -4.37 
Polar Surface Area 63.49 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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