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

ChemBase ID: 322392
Molecular Formular: C16H22N6O
Molecular Mass: 314.38548
Monoisotopic Mass: 314.18550935
SMILES and InChIs

SMILES:
c1(n(c(nn1)C1CCN(C(=O)C)CC1)C1CC1)Cn1nccc1
Canonical SMILES:
CC(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
InChI:
InChI=1S/C16H22N6O/c1-12(23)20-9-5-13(6-10-20)16-19-18-15(22(16)14-3-4-14)11-21-8-2-7-17-21/h2,7-8,13-14H,3-6,9-11H2,1H3
InChIKey:
AUCBITXIEJEYPX-UHFFFAOYSA-N

Cite this record

CBID:322392 http://www.chembase.cn/molecule-322392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
IUPAC Traditional name
1-{4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
Synonyms
1-acetyl-4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]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)
LogD (pH = 5.5) -0.35462275  LogD (pH = 7.4) -0.35435417 
Log P -0.35435075  Molar Refractivity 98.6181 cm3
Polarizability 32.544796 Å3 Polar Surface Area 68.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.29  LOG S -2.56 
Polar Surface Area 68.84 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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