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4-(1-methyl-1H-pyrazol-4-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyridine
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ChemBase ID:
420230
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Molecular Formular:
C19H21N5
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Molecular Mass:
319.40354
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Monoisotopic Mass:
319.1796957
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SMILES and InChIs
SMILES:
c1(cn(nc1)C)C1=CCN(Cc2ccc(n3nccc3)cc2)CC1
Canonical SMILES:
Cn1ncc(c1)C1=CCN(CC1)Cc1ccc(cc1)n1cccn1
InChI:
InChI=1S/C19H21N5/c1-22-15-18(13-21-22)17-7-11-23(12-8-17)14-16-3-5-19(6-4-16)24-10-2-9-20-24/h2-7,9-10,13,15H,8,11-12,14H2,1H3
InChIKey:
OKLMGKYMTFIHAU-UHFFFAOYSA-N
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Cite this record
CBID:420230 http://www.chembase.cn/molecule-420230.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(1-methyl-1H-pyrazol-4-yl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyridine
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IUPAC Traditional name
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4-(1-methylpyrazol-4-yl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}-3,6-dihydro-2H-pyridine
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Synonyms
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4-(1-methyl-1H-pyrazol-4-yl)-1-[4-(1H-pyrazol-1-yl)benzyl]-1,2,3,6-tetrahydropyridine
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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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3
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H Donor
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0
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LogD (pH = 5.5)
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-0.1769588
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LogD (pH = 7.4)
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1.5910524
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Log P
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2.5885715
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Molar Refractivity
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109.3474 cm3
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Polarizability
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37.273296 Å3
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Polar Surface Area
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38.88 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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3
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H Donor
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0
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Log P
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2.64
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LOG S
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-2.78
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Polar Surface Area
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38.88 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent