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3,5-dimethyl-4-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-pyrazole
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ChemBase ID:
341180
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Molecular Formular:
C13H18N6S
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Molecular Mass:
290.38722
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Monoisotopic Mass:
290.13136561
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SMILES and InChIs
SMILES:
n12c(sc(n1)CCc1c([nH]nc1C)C)nnc2CCC
Canonical SMILES:
CCCc1nnc2n1nc(s2)CCc1c(C)n[nH]c1C
InChI:
InChI=1S/C13H18N6S/c1-4-5-11-16-17-13-19(11)18-12(20-13)7-6-10-8(2)14-15-9(10)3/h4-7H2,1-3H3,(H,14,15)
InChIKey:
DNAPGJYYBHARSU-UHFFFAOYSA-N
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Cite this record
CBID:341180 http://www.chembase.cn/molecule-341180.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3,5-dimethyl-4-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-pyrazole
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IUPAC Traditional name
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3,5-dimethyl-4-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-pyrazole
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Synonyms
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6-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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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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16.294449
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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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2.1237879
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LogD (pH = 7.4)
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2.1274564
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Log P
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2.1275034
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Molar Refractivity
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102.6861 cm3
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Polarizability
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29.176027 Å3
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Polar Surface Area
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71.76 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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4
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H Donor
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1
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Log P
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2.55
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LOG S
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-3.49
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Polar Surface Area
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71.76 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