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ethyl 5-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
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ChemBase ID:
340255
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Molecular Formular:
C20H26F3N5O3
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Molecular Mass:
441.4473496
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Monoisotopic Mass:
441.19877438
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C(=O)c1[nH]nc(c1)CC(C)C)C2)CCC(F)(F)F)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]nc(c1)CC(C)C)CCC(F)(F)F
InChI:
InChI=1S/C20H26F3N5O3/c1-4-31-19(30)17-14-11-27(18(29)15-10-13(24-25-15)9-12(2)3)7-5-16(14)28(26-17)8-6-20(21,22)23/h10,12H,4-9,11H2,1-3H3,(H,24,25)
InChIKey:
GKSUZBMISBNDMG-UHFFFAOYSA-N
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Cite this record
CBID:340255 http://www.chembase.cn/molecule-340255.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 5-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1-(3,3,3-trifluoropropyl)-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-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
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Synonyms
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ethyl 5-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-(3,3,3-trifluoropropyl)-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)
Acid pKa
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9.747624
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.1572597
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LogD (pH = 7.4)
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2.1555057
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Log P
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2.1573985
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Molar Refractivity
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119.98 cm3
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Polarizability
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39.62728 Å3
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Polar Surface Area
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93.11 Å2
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Rotatable Bonds
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9
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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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1
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Log P
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2.79
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LOG S
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-6.94
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Polar Surface Area
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93.11 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