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dimethyl({4-methyl-5-[1-(pyridin-4-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

ChemBase ID: 470192
Molecular Formular: C16H24N6
Molecular Mass: 300.40196
Monoisotopic Mass: 300.2062448
SMILES and InChIs

SMILES:
n1(c(nnc1CN(C)C)C1CN(c2ccncc2)CCC1)C
Canonical SMILES:
CN(Cc1nnc(n1C)C1CCCN(C1)c1ccncc1)C
InChI:
InChI=1S/C16H24N6/c1-20(2)12-15-18-19-16(21(15)3)13-5-4-10-22(11-13)14-6-8-17-9-7-14/h6-9,13H,4-5,10-12H2,1-3H3
InChIKey:
JRASRLCEWJEELH-UHFFFAOYSA-N

Cite this record

CBID:470192 http://www.chembase.cn/molecule-470192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl({4-methyl-5-[1-(pyridin-4-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
IUPAC Traditional name
dimethyl({4-methyl-5-[1-(pyridin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
Synonyms
N,N-dimethyl-1-[4-methyl-5-(1-pyridin-4-ylpiperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.5059315  LogD (pH = 7.4) -0.3261803 
Log P 0.5716092  Molar Refractivity 90.35 cm3
Polarizability 33.303726 Å3 Polar Surface Area 50.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.71  LOG S -0.99 
Polar Surface Area 50.08 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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