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3-(2-fluorophenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
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ChemBase ID:
360094
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Molecular Formular:
C21H21FN4O
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Molecular Mass:
364.4160432
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Monoisotopic Mass:
364.16993953
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SMILES and InChIs
SMILES:
c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCN1Cc2c(CC1)cccc2
Canonical SMILES:
O=C(c1[nH]nc(c1)c1ccccc1F)NCCN1CCc2c(C1)cccc2
InChI:
InChI=1S/C21H21FN4O/c22-18-8-4-3-7-17(18)19-13-20(25-24-19)21(27)23-10-12-26-11-9-15-5-1-2-6-16(15)14-26/h1-8,13H,9-12,14H2,(H,23,27)(H,24,25)
InChIKey:
HWIAIDPYGMDGET-UHFFFAOYSA-N
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Cite this record
CBID:360094 http://www.chembase.cn/molecule-360094.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(2-fluorophenyl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
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Synonyms
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N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
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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)
Log P
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3.0865018
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Molar Refractivity
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104.5199 cm3
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Polarizability
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40.09952 Å3
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Polar Surface Area
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61.02 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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Acid pKa
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9.086392
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.2780789
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LogD (pH = 7.4)
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2.8898826
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Log P
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2.51
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LOG S
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-4.0
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Polar Surface Area
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61.02 Å2
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Rotatable Bonds
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5
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H Acceptors
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3
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H Donor
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent