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1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

ChemBase ID: 340092
Molecular Formular: C18H24N8O
Molecular Mass: 368.43616
Monoisotopic Mass: 368.20730743
SMILES and InChIs

SMILES:
c1(n(c(nn1)C1CCN(C(=O)c2cn(nc2)CC)CC1)C)Cn1nccc1
Canonical SMILES:
CCn1ncc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
InChI:
InChI=1S/C18H24N8O/c1-3-25-12-15(11-20-25)18(27)24-9-5-14(6-10-24)17-22-21-16(23(17)2)13-26-8-4-7-19-26/h4,7-8,11-12,14H,3,5-6,9-10,13H2,1-2H3
InChIKey:
IGYXLZKKFXTSKO-UHFFFAOYSA-N

Cite this record

CBID:340092 http://www.chembase.cn/molecule-340092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
IUPAC Traditional name
1-(1-ethylpyrazole-4-carbonyl)-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
Synonyms
1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.1813757  LogD (pH = 7.4) -0.18107665 
Log P -0.18107283  Molar Refractivity 125.7294 cm3
Polarizability 37.563545 Å3 Polar Surface Area 86.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.66  LOG S -2.63 
Polar Surface Area 86.66 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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