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5-(1H-imidazol-1-ylmethyl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyridine

ChemBase ID: 420133
Molecular Formular: C21H27N7
Molecular Mass: 377.48598
Monoisotopic Mass: 377.2327939
SMILES and InChIs

SMILES:
n12c(nnc1CCCCC2)C1CCN(c2ncc(Cn3cncc3)cc2)CC1
Canonical SMILES:
C1CCn2c(CC1)nnc2C1CCN(CC1)c1ccc(cn1)Cn1ccnc1
InChI:
InChI=1S/C21H27N7/c1-2-4-20-24-25-21(28(20)10-3-1)18-7-11-27(12-8-18)19-6-5-17(14-23-19)15-26-13-9-22-16-26/h5-6,9,13-14,16,18H,1-4,7-8,10-12,15H2
InChIKey:
SNMDGCQOBKTYHA-UHFFFAOYSA-N

Cite this record

CBID:420133 http://www.chembase.cn/molecule-420133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1H-imidazol-1-ylmethyl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyridine
IUPAC Traditional name
5-(imidazol-1-ylmethyl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyridine
Synonyms
3-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

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) 0.639387  LogD (pH = 7.4) 1.9549605 
Log P 2.0644803  Molar Refractivity 111.9499 cm3
Polarizability 40.989864 Å3 Polar Surface Area 64.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.0  LOG S -2.81 
Polar Surface Area 64.66 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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