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1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-2-yl)ethan-1-one
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ChemBase ID:
370194
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Molecular Formular:
C23H25N5O3S
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Molecular Mass:
451.5413
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Monoisotopic Mass:
451.16781069
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)Cc1ncccc1)CCN(C2)C(=O)Cc1sccc1)C(=O)N1CCOCC1
Canonical SMILES:
O=C(N1CCc2c(C1)c(nn2Cc1ccccn1)C(=O)N1CCOCC1)Cc1cccs1
InChI:
InChI=1S/C23H25N5O3S/c29-21(14-18-5-3-13-32-18)27-8-6-20-19(16-27)22(23(30)26-9-11-31-12-10-26)25-28(20)15-17-4-1-2-7-24-17/h1-5,7,13H,6,8-12,14-16H2
InChIKey:
INEHTEBIEJSZQF-UHFFFAOYSA-N
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Cite this record
CBID:370194 http://www.chembase.cn/molecule-370194.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-2-yl)ethan-1-one
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IUPAC Traditional name
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1-[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(thiophen-2-yl)ethanone
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Synonyms
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3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-5-(2-thienylacetyl)-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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1.0475483
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LogD (pH = 7.4)
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1.1006963
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Log P
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1.1014212
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Molar Refractivity
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132.1924 cm3
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Polarizability
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45.751476 Å3
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Polar Surface Area
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80.56 Å2
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Rotatable Bonds
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5
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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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1.55
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LOG S
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-3.51
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Polar Surface Area
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80.56 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