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1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one

ChemBase ID: 866159
Molecular Formular: C19H24N6OS
Molecular Mass: 384.49846
Monoisotopic Mass: 384.17323042
SMILES and InChIs

SMILES:
c1(n(c(nn1)C1CCN(C(=O)Cc2cscc2)CC1)CC)Cn1nccc1
Canonical SMILES:
CCn1c(nnc1C1CCN(CC1)C(=O)Cc1cscc1)Cn1cccn1
InChI:
InChI=1S/C19H24N6OS/c1-2-25-17(13-24-8-3-7-20-24)21-22-19(25)16-4-9-23(10-5-16)18(26)12-15-6-11-27-14-15/h3,6-8,11,14,16H,2,4-5,9-10,12-13H2,1H3
InChIKey:
JFNDTDSPXMESDC-UHFFFAOYSA-N

Cite this record

CBID:866159 http://www.chembase.cn/molecule-866159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethan-1-one
IUPAC Traditional name
1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(thiophen-3-yl)ethanone
Synonyms
4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-thienylacetyl)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) 1.151393  LogD (pH = 7.4) 1.1516709 
Log P 1.1516744  Molar Refractivity 117.9832 cm3
Polarizability 39.676216 Å3 Polar Surface Area 68.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.66  LOG S -3.42 
Polar Surface Area 68.84 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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