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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
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ChemBase ID:
340147
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Molecular Formular:
C25H26F3N5O2
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Molecular Mass:
485.5014496
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Monoisotopic Mass:
485.20385976
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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
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Cite this record
CBID:340147 http://www.chembase.cn/molecule-340147.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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4-[1-(pyridin-2-ylmethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
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Synonyms
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3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-5-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.8689258
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LogD (pH = 7.4)
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2.699512
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Log P
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2.7296274
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Molar Refractivity
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136.8957 cm3
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Polarizability
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46.499863 Å3
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Polar Surface Area
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63.49 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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2.21
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LOG S
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-4.37
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Polar Surface Area
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63.49 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent