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3-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

ChemBase ID: 370092
Molecular Formular: C19H23N7O
Molecular Mass: 365.43222
Monoisotopic Mass: 365.19640839
SMILES and InChIs

SMILES:
c1(n(c(nn1)C1CCN(C(=O)c2cnccc2)CC1)CC)Cn1nccc1
Canonical SMILES:
CCn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)Cn1cccn1
InChI:
InChI=1S/C19H23N7O/c1-2-26-17(14-25-10-4-9-21-25)22-23-18(26)15-6-11-24(12-7-15)19(27)16-5-3-8-20-13-16/h3-5,8-10,13,15H,2,6-7,11-12,14H2,1H3
InChIKey:
KRVXNWUKKJAFHR-UHFFFAOYSA-N

Cite this record

CBID:370092 http://www.chembase.cn/molecule-370092.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]piperidine-1-carbonyl}pyridine
IUPAC Traditional name
3-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
Synonyms
3-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)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)
H Acceptors H Donor
LogD (pH = 5.5) 0.16816719  LogD (pH = 7.4) 0.17332844 
Log P 0.17339468  Molar Refractivity 114.6691 cm3
Polarizability 38.061687 Å3 Polar Surface Area 81.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.19  LOG S -3.01 
Polar Surface Area 81.73 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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