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ethyl 5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
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ChemBase ID:
450048
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Molecular Formular:
C25H26N6O2
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Molecular Mass:
442.51294
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Monoisotopic Mass:
442.2117241
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C2)Cc1n(c2ncccc2)ccc1)Cc1ccncc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccn1c1ccccn1)Cc1ccncc1
InChI:
InChI=1S/C25H26N6O2/c1-2-33-25(32)24-21-18-29(17-20-6-5-14-30(20)23-7-3-4-11-27-23)15-10-22(21)31(28-24)16-19-8-12-26-13-9-19/h3-9,11-14H,2,10,15-18H2,1H3
InChIKey:
CQRUNJXXHUPSMA-UHFFFAOYSA-N
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Cite this record
CBID:450048 http://www.chembase.cn/molecule-450048.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
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IUPAC Traditional name
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ethyl 5-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
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Synonyms
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ethyl 1-(4-pyridinylmethyl)-5-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate
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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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2.1976013
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LogD (pH = 7.4)
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3.082381
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Log P
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3.1094048
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Molar Refractivity
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148.0583 cm3
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Polarizability
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47.95012 Å3
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Polar Surface Area
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78.07 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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0
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Log P
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2.82
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LOG S
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-4.86
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Polar Surface Area
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78.07 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent