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3-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

ChemBase ID: 322174
Molecular Formular: C20H26N6O
Molecular Mass: 366.46004
Monoisotopic Mass: 366.21680948
SMILES and InChIs

SMILES:
c1(n(c(nn1)C1CCN(Cc2cc(O)ccc2)CC1)CC)Cn1nccc1
Canonical SMILES:
CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)O)Cn1cccn1
InChI:
InChI=1S/C20H26N6O/c1-2-26-19(15-25-10-4-9-21-25)22-23-20(26)17-7-11-24(12-8-17)14-16-5-3-6-18(27)13-16/h3-6,9-10,13,17,27H,2,7-8,11-12,14-15H2,1H3
InChIKey:
CTFHSBMKBUCAHP-UHFFFAOYSA-N

Cite this record

CBID:322174 http://www.chembase.cn/molecule-322174.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
IUPAC Traditional name
3-({4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol
Synonyms
3-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenol

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Log P 1.5213846  Molar Refractivity 118.4778 cm3
Polarizability 39.99347 Å3 Polar Surface Area 72.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.452393  H Acceptors
H Donor LogD (pH = 5.5) -0.9050521 
LogD (pH = 7.4) 0.86413854 
Log P 1.55  LOG S -1.61 
Polar Surface Area 72.0 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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