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

ChemBase ID: 340287
Molecular Formular: C16H21N7S
Molecular Mass: 343.44984
Monoisotopic Mass: 343.15791471
SMILES and InChIs

SMILES:
c1(n(c(nn1)C1CN(Cc2nccs2)CCC1)C)Cn1nccc1
Canonical SMILES:
Cn1c(nnc1C1CCCN(C1)Cc1nccs1)Cn1cccn1
InChI:
InChI=1S/C16H21N7S/c1-21-14(11-23-8-3-5-18-23)19-20-16(21)13-4-2-7-22(10-13)12-15-17-6-9-24-15/h3,5-6,8-9,13H,2,4,7,10-12H2,1H3
InChIKey:
JOODYRARMRSCBU-UHFFFAOYSA-N

Cite this record

CBID:340287 http://www.chembase.cn/molecule-340287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13851834 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) -1.2917166  LogD (pH = 7.4) 0.2837832 
Log P 0.5655302  Molar Refractivity 106.1297 cm3
Polarizability 35.357292 Å3 Polar Surface Area 64.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.57  LOG S -2.04 
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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