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2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

ChemBase ID: 341763
Molecular Formular: C16H20N8
Molecular Mass: 324.3836
Monoisotopic Mass: 324.18109268
SMILES and InChIs

SMILES:
c1(n(c(nn1)C1CCN(c2ncccn2)CC1)C)Cn1nccc1
Canonical SMILES:
Cn1c(nnc1C1CCN(CC1)c1ncccn1)Cn1cccn1
InChI:
InChI=1S/C16H20N8/c1-22-14(12-24-9-3-8-19-24)20-21-15(22)13-4-10-23(11-5-13)16-17-6-2-7-18-16/h2-3,6-9,13H,4-5,10-12H2,1H3
InChIKey:
XZZPCNWFHAXWNF-UHFFFAOYSA-N

Cite this record

CBID:341763 http://www.chembase.cn/molecule-341763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14065109 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)
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 0.5964443 
LogD (pH = 7.4) 0.5995466  Log P 0.59958625 
Molar Refractivity 104.2445 cm3 Polarizability 33.55992 Å3
Polar Surface Area 77.55 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 1.08  LOG S -2.49 
Polar Surface Area 77.55 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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