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

ChemBase ID: 340119
Molecular Formular: C16H21N9O
Molecular Mass: 355.39764
Monoisotopic Mass: 355.18690634
SMILES and InChIs

SMILES:
c1(n(c(nn1)C1CCN(C(=O)c2n[nH]cc2)CC1)CC)Cn1ncnc1
Canonical SMILES:
CCn1c(nnc1C1CCN(CC1)C(=O)c1n[nH]cc1)Cn1cncn1
InChI:
InChI=1S/C16H21N9O/c1-2-25-14(9-24-11-17-10-19-24)21-22-15(25)12-4-7-23(8-5-12)16(26)13-3-6-18-20-13/h3,6,10-12H,2,4-5,7-9H2,1H3,(H,18,20)
InChIKey:
LIZDMQHKEFHGDE-UHFFFAOYSA-N

Cite this record

CBID:340119 http://www.chembase.cn/molecule-340119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13827779 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)
Acid pKa 10.322464  H Acceptors
H Donor LogD (pH = 5.5) -0.6057924 
LogD (pH = 7.4) -0.60593784  Log P -0.6054182 
Molar Refractivity 109.3155 cm3 Polarizability 34.971188 Å3
Polar Surface Area 110.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -2.16  LOG S -1.26 
Polar Surface Area 110.41 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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