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2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)pyridine-4-carbonitrile

ChemBase ID: 340222
Molecular Formular: C20H24N8
Molecular Mass: 376.45816
Monoisotopic Mass: 376.21239281
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)Cn1c(ncc1)C)CC
Canonical SMILES:
N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
InChI:
InChI=1S/C20H24N8/c1-3-28-19(14-27-11-8-22-15(27)2)24-25-20(28)17-5-9-26(10-6-17)18-12-16(13-21)4-7-23-18/h4,7-8,11-12,17H,3,5-6,9-10,14H2,1-2H3
InChIKey:
ACBNTFXCFVWJBT-UHFFFAOYSA-N

Cite this record

CBID:340222 http://www.chembase.cn/molecule-340222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13842475 external link Add to cart
Data Source Data ID Price
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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) 0.22840212  LogD (pH = 7.4) 1.0120963 
Log P 1.2344105  Molar Refractivity 109.6498 cm3
Polarizability 39.87885 Å3 Polar Surface Area 88.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.78  LOG S -2.88 
Polar Surface Area 88.45 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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