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N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

ChemBase ID: 450043
Molecular Formular: C14H16N8O
Molecular Mass: 312.32984
Monoisotopic Mass: 312.14470717
SMILES and InChIs

SMILES:
c1(nc2n(n1)cccn2)C(=O)NC(c1ncnn1CC)C1CC1
Canonical SMILES:
CCn1ncnc1C(C1CC1)NC(=O)c1nn2c(n1)nccc2
InChI:
InChI=1S/C14H16N8O/c1-2-21-12(16-8-17-21)10(9-4-5-9)18-13(23)11-19-14-15-6-3-7-22(14)20-11/h3,6-10H,2,4-5H2,1H3,(H,18,23)
InChIKey:
XKOYUTBINOTFGE-UHFFFAOYSA-N

Cite this record

CBID:450043 http://www.chembase.cn/molecule-450043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
IUPAC Traditional name
N-[cyclopropyl(2-ethyl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
Synonyms
N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30664087 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 11.174233  H Acceptors
H Donor LogD (pH = 5.5) 0.88852775 
LogD (pH = 7.4) 0.88849944  Log P 0.8885667 
Molar Refractivity 105.6939 cm3 Polarizability 30.225664 Å3
Polar Surface Area 102.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.43  LOG S -2.42 
Polar Surface Area 102.89 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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