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4-[1-tert-butyl-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazol-3-yl]pyridine

ChemBase ID: 320378
Molecular Formular: C14H16N6
Molecular Mass: 268.31704
Monoisotopic Mass: 268.14364454
SMILES and InChIs

SMILES:
c1(nc(nn1C(C)(C)C)c1ccncc1)c1n[nH]cc1
Canonical SMILES:
CC(n1nc(nc1c1n[nH]cc1)c1ccncc1)(C)C
InChI:
InChI=1S/C14H16N6/c1-14(2,3)20-13(11-6-9-16-18-11)17-12(19-20)10-4-7-15-8-5-10/h4-9H,1-3H3,(H,16,18)
InChIKey:
LBSZRSMPVYZXRX-UHFFFAOYSA-N

Cite this record

CBID:320378 http://www.chembase.cn/molecule-320378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-tert-butyl-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazol-3-yl]pyridine
IUPAC Traditional name
4-[1-tert-butyl-5-(1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]pyridine
Synonyms
4-[1-tert-butyl-5-(1H-pyrazol-3-yl)-1H-1,2,4-triazol-3-yl]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.688899  H Acceptors
H Donor LogD (pH = 5.5) 2.4544468 
LogD (pH = 7.4) 2.4555275  Log P 2.4555438 
Molar Refractivity 109.6123 cm3 Polarizability 30.01265 Å3
Polar Surface Area 72.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.89  LOG S -2.77 
Polar Surface Area 72.28 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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