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N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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ChemBase ID:
320233
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Molecular Formular:
C15H15F3N4O
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Molecular Mass:
324.3010096
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Monoisotopic Mass:
324.11979578
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SMILES and InChIs
SMILES:
c1(cc(n[nH]1)C(F)(F)F)C(=O)NC(c1ncccc1C)C1CC1
Canonical SMILES:
O=C(c1[nH]nc(c1)C(F)(F)F)NC(c1ncccc1C)C1CC1
InChI:
InChI=1S/C15H15F3N4O/c1-8-3-2-6-19-12(8)13(9-4-5-9)20-14(23)10-7-11(22-21-10)15(16,17)18/h2-3,6-7,9,13H,4-5H2,1H3,(H,20,23)(H,21,22)
InChIKey:
QWTFMACAZOFJET-UHFFFAOYSA-N
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Cite this record
CBID:320233 http://www.chembase.cn/molecule-320233.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
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IUPAC Traditional name
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N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
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Synonyms
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N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-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)
Acid pKa
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8.359095
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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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2.5827134
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LogD (pH = 7.4)
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2.584939
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Log P
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2.6296737
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Molar Refractivity
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77.8617 cm3
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Polarizability
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28.286999 Å3
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Polar Surface Area
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70.67 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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3
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H Donor
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2
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Log P
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1.65
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LOG S
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-1.67
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Polar Surface Area
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70.67 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