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1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

ChemBase ID: 321959
Molecular Formular: C19H25N7O2
Molecular Mass: 383.4475
Monoisotopic Mass: 383.20697308
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(C(=O)Cc2onc(c2)C)CC1)Cn1cncc1)CC
Canonical SMILES:
CCn1c(nnc1C1CCN(CC1)C(=O)Cc1onc(c1)C)Cn1cncc1
InChI:
InChI=1S/C19H25N7O2/c1-3-26-17(12-24-9-6-20-13-24)21-22-19(26)15-4-7-25(8-5-15)18(27)11-16-10-14(2)23-28-16/h6,9-10,13,15H,3-5,7-8,11-12H2,1-2H3
InChIKey:
NKCWFIRLRLGHMT-UHFFFAOYSA-N

Cite this record

CBID:321959 http://www.chembase.cn/molecule-321959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
IUPAC Traditional name
1-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
Synonyms
4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methylisoxazol-5-yl)acetyl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11221190 external link Add to cart
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) -1.0609771  LogD (pH = 7.4) -0.5962141 
Log P -0.5355048  Molar Refractivity 105.7365 cm3
Polarizability 38.809128 Å3 Polar Surface Area 94.87 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.08  LOG S -3.24 
Polar Surface Area 94.87 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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