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5-{5-[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
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ChemBase ID:
340093
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Molecular Formular:
C19H21N7O
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Molecular Mass:
363.41634
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Monoisotopic Mass:
363.18075833
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SMILES and InChIs
SMILES:
n1c(c2nnn(c2)CCC2CCCCC2)onc1c1cc2nc[nH]c2cc1
Canonical SMILES:
C1CCC(CC1)CCn1nnc(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
InChI:
InChI=1S/C19H21N7O/c1-2-4-13(5-3-1)8-9-26-11-17(23-25-26)19-22-18(24-27-19)14-6-7-15-16(10-14)21-12-20-15/h6-7,10-13H,1-5,8-9H2,(H,20,21)
InChIKey:
OHGVGROFPKMRMX-UHFFFAOYSA-N
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Cite this record
CBID:340093 http://www.chembase.cn/molecule-340093.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{5-[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
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IUPAC Traditional name
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5-{5-[1-(2-cyclohexylethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
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Synonyms
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5-{5-[1-(2-cyclohexylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole
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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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11.503
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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3.8303437
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LogD (pH = 7.4)
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4.0801196
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Log P
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4.0848675
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Molar Refractivity
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133.4087 cm3
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Polarizability
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40.19694 Å3
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Polar Surface Area
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98.31 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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6
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H Donor
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1
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Log P
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3.83
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LOG S
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-5.12
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Polar Surface Area
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98.31 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