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1-(5-chloro-2-methylphenyl)-4-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)piperazine

ChemBase ID: 410040
Molecular Formular: C21H28ClN5O
Molecular Mass: 401.93292
Monoisotopic Mass: 401.19823822
SMILES and InChIs

SMILES:
c1(nnn(c1)C1CCCCCC1)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
Canonical SMILES:
O=C(c1nnn(c1)C1CCCCCC1)N1CCN(CC1)c1cc(Cl)ccc1C
InChI:
InChI=1S/C21H28ClN5O/c1-16-8-9-17(22)14-20(16)25-10-12-26(13-11-25)21(28)19-15-27(24-23-19)18-6-4-2-3-5-7-18/h8-9,14-15,18H,2-7,10-13H2,1H3
InChIKey:
YVSVMPCGPWPXTN-UHFFFAOYSA-N

Cite this record

CBID:410040 http://www.chembase.cn/molecule-410040.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-chloro-2-methylphenyl)-4-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)piperazine
IUPAC Traditional name
1-(5-chloro-2-methylphenyl)-4-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)piperazine
Synonyms
1-(5-chloro-2-methylphenyl)-4-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]piperazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 4.803537  LogD (pH = 7.4) 4.803617 
Log P 4.803618  Molar Refractivity 123.828 cm3
Polarizability 42.202362 Å3 Polar Surface Area 54.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.7  LOG S -6.05 
Polar Surface Area 54.26 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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