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1-[1-ethyl-5-(2,4,5-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
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ChemBase ID:
341639
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Molecular Formular:
C26H26F3N5O2
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Molecular Mass:
497.5121496
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Monoisotopic Mass:
497.20385976
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)CC)CCN(C(=O)c1c(cc(c(c1)F)F)F)C2)C(=O)N1CCN(CC1)c1ccccc1
Canonical SMILES:
CCn1nc(c2c1CCN(C2)C(=O)c1cc(F)c(cc1F)F)C(=O)N1CCN(CC1)c1ccccc1
InChI:
InChI=1S/C26H26F3N5O2/c1-2-34-23-8-9-33(25(35)18-14-21(28)22(29)15-20(18)27)16-19(23)24(30-34)26(36)32-12-10-31(11-13-32)17-6-4-3-5-7-17/h3-7,14-15H,2,8-13,16H2,1H3
InChIKey:
LCBNNHIENMSGGC-UHFFFAOYSA-N
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Cite this record
CBID:341639 http://www.chembase.cn/molecule-341639.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[1-ethyl-5-(2,4,5-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
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IUPAC Traditional name
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1-[1-ethyl-5-(2,4,5-trifluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
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Synonyms
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1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-(2,4,5-trifluorobenzoyl)-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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4
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H Donor
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0
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LogD (pH = 5.5)
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3.3581252
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LogD (pH = 7.4)
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3.36171
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Log P
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3.3617558
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Molar Refractivity
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142.1895 cm3
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Polarizability
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47.319687 Å3
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Polar Surface Area
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61.68 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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2.28
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LOG S
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-6.92
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Polar Surface Area
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61.68 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent