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3-benzyl-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1H-1,2,4-triazole
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ChemBase ID:
510155
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Molecular Formular:
C15H15N5
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Molecular Mass:
265.3131
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Monoisotopic Mass:
265.13274551
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SMILES and InChIs
SMILES:
c1(c2nc(n[nH]2)Cc2ccccc2)n[nH]c2c1CCC2
Canonical SMILES:
c1ccc(cc1)Cc1n[nH]c(n1)c1n[nH]c2c1CCC2
InChI:
InChI=1S/C15H15N5/c1-2-5-10(6-3-1)9-13-16-15(20-18-13)14-11-7-4-8-12(11)17-19-14/h1-3,5-6H,4,7-9H2,(H,17,19)(H,16,18,20)
InChIKey:
SXIANGZELZLQIH-UHFFFAOYSA-N
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Cite this record
CBID:510155 http://www.chembase.cn/molecule-510155.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-benzyl-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1H-1,2,4-triazole
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IUPAC Traditional name
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3-benzyl-5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1H-1,2,4-triazole
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Synonyms
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3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole
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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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8.0262985
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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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3.3791125
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LogD (pH = 7.4)
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3.2910974
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Log P
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3.380389
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Molar Refractivity
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89.5955 cm3
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Polarizability
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29.336323 Å3
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Polar Surface Area
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70.25 Å2
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Rotatable Bonds
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3
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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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2.73
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LOG S
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-3.46
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Polar Surface Area
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70.25 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent