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

ChemBase ID: 370298
Molecular Formular: C18H23N7OS
Molecular Mass: 385.48652
Monoisotopic Mass: 385.16847939
SMILES and InChIs

SMILES:
n1(c(ncc1)C1CCN(C(=O)CCc2nc([nH]n2)C)CC1)Cc1ncsc1
Canonical SMILES:
O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CCc1n[nH]c(n1)C
InChI:
InChI=1S/C18H23N7OS/c1-13-21-16(23-22-13)2-3-17(26)24-7-4-14(5-8-24)18-19-6-9-25(18)10-15-11-27-12-20-15/h6,9,11-12,14H,2-5,7-8,10H2,1H3,(H,21,22,23)
InChIKey:
OBKDGLXTZLENNY-UHFFFAOYSA-N

Cite this record

CBID:370298 http://www.chembase.cn/molecule-370298.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
IUPAC Traditional name
3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
Synonyms
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

DATA SOURCES

DATA SOURCES

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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)
Acid pKa 9.131832  H Acceptors
H Donor LogD (pH = 5.5) 0.089586414 
LogD (pH = 7.4) 0.7413136  Log P 0.77704275 
Molar Refractivity 103.8807 cm3 Polarizability 38.82556 Å3
Polar Surface Area 92.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.52  LOG S -2.87 
Polar Surface Area 92.59 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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