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2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}pyridine

ChemBase ID: 410024
Molecular Formular: C16H20N6
Molecular Mass: 296.3702
Monoisotopic Mass: 296.17494467
SMILES and InChIs

SMILES:
n1(c(nc(n1)C(C)C)Cc1c([nH]nc1C)C)c1ncccc1
Canonical SMILES:
CC(c1nc(n(n1)c1ccccn1)Cc1c(C)n[nH]c1C)C
InChI:
InChI=1S/C16H20N6/c1-10(2)16-18-15(9-13-11(3)19-20-12(13)4)22(21-16)14-7-5-6-8-17-14/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKey:
ZSSHYRVCIZWGJT-UHFFFAOYSA-N

Cite this record

CBID:410024 http://www.chembase.cn/molecule-410024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}pyridine
IUPAC Traditional name
2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1,2,4-triazol-1-yl}pyridine
Synonyms
2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-isopropyl-1H-1,2,4-triazol-1-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 15.446961  H Acceptors
H Donor LogD (pH = 5.5) 3.0901663 
LogD (pH = 7.4) 3.093443  Log P 3.0934849 
Molar Refractivity 88.1674 cm3 Polarizability 32.088383 Å3
Polar Surface Area 72.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.88  LOG S -2.96 
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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