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4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine

ChemBase ID: 323075
Molecular Formular: C18H22N6O3
Molecular Mass: 370.40568
Monoisotopic Mass: 370.17533859
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(C(=O)c2oc(cc2)OC)CC1)Cn1cncc1)C
Canonical SMILES:
COc1ccc(o1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
InChI:
InChI=1S/C18H22N6O3/c1-22-15(11-23-10-7-19-12-23)20-21-17(22)13-5-8-24(9-6-13)18(25)14-3-4-16(26-2)27-14/h3-4,7,10,12-13H,5-6,8-9,11H2,1-2H3
InChIKey:
PTYHEPUGNBIPIS-UHFFFAOYSA-N

Cite this record

CBID:323075 http://www.chembase.cn/molecule-323075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
IUPAC Traditional name
4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
Synonyms
4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(5-methoxy-2-furoyl)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)
H Acceptors H Donor
LogD (pH = 5.5) -0.8220075  LogD (pH = 7.4) -0.35723796 
Log P -0.29652846  Molar Refractivity 99.1329 cm3
Polarizability 36.589794 Å3 Polar Surface Area 91.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.75  LOG S -2.54 
Polar Surface Area 91.21 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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