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4-[3-(2-methoxyethyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

ChemBase ID: 410063
Molecular Formular: C18H30N6O
Molecular Mass: 346.4704
Monoisotopic Mass: 346.24810961
SMILES and InChIs

SMILES:
c1(c2c(nn(c2)CCC)C)n(nc(n1)CCOC)C1CCN(CC1)C
Canonical SMILES:
CCCn1nc(c(c1)c1nc(nn1C1CCN(CC1)C)CCOC)C
InChI:
InChI=1S/C18H30N6O/c1-5-9-23-13-16(14(2)20-23)18-19-17(8-12-25-4)21-24(18)15-6-10-22(3)11-7-15/h13,15H,5-12H2,1-4H3
InChIKey:
ILDXFRZZPKJDCP-UHFFFAOYSA-N

Cite this record

CBID:410063 http://www.chembase.cn/molecule-410063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(2-methoxyethyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine
IUPAC Traditional name
4-[3-(2-methoxyethyl)-5-(3-methyl-1-propylpyrazol-4-yl)-1,2,4-triazol-1-yl]-1-methylpiperidine
Synonyms
4-[3-(2-methoxyethyl)-5-(3-methyl-1-propyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

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)
H Acceptors H Donor
LogD (pH = 5.5) -1.6111269  LogD (pH = 7.4) 0.067921124 
Log P 1.6183203  Molar Refractivity 133.2329 cm3
Polarizability 38.449413 Å3 Polar Surface Area 61.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.33  LOG S -2.71 
Polar Surface Area 61.0 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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