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1-cycloheptyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

ChemBase ID: 470630
Molecular Formular: C21H34N6
Molecular Mass: 370.53486
Monoisotopic Mass: 370.28449512
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(CC1)C1CCCCCC1)Cn1c(ncc1)C)CC
Canonical SMILES:
CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C1CCCCCC1
InChI:
InChI=1S/C21H34N6/c1-3-27-20(16-26-15-12-22-17(26)2)23-24-21(27)18-10-13-25(14-11-18)19-8-6-4-5-7-9-19/h12,15,18-19H,3-11,13-14,16H2,1-2H3
InChIKey:
NWFBHFZBIRNDBF-UHFFFAOYSA-N

Cite this record

CBID:470630 http://www.chembase.cn/molecule-470630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cycloheptyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
IUPAC Traditional name
1-cycloheptyl-4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
Synonyms
1-cycloheptyl-4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

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) -2.1054225  LogD (pH = 7.4) -0.36984617 
Log P 2.3542483  Molar Refractivity 110.8883 cm3
Polarizability 41.887592 Å3 Polar Surface Area 51.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.19  LOG S -3.62 
Polar Surface Area 51.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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