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

ChemBase ID: 320656
Molecular Formular: C18H26N6OS
Molecular Mass: 374.50364
Monoisotopic Mass: 374.18888048
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(C(=O)c2nc(sc2)C)CC1)CN1CCCC1)C
Canonical SMILES:
O=C(c1csc(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
InChI:
InChI=1S/C18H26N6OS/c1-13-19-15(12-26-13)18(25)24-9-5-14(6-10-24)17-21-20-16(22(17)2)11-23-7-3-4-8-23/h12,14H,3-11H2,1-2H3
InChIKey:
KPCIGOFHNJKLPI-UHFFFAOYSA-N

Cite this record

CBID:320656 http://www.chembase.cn/molecule-320656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
IUPAC Traditional name
1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
Synonyms
4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11036201 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) -1.1335385  LogD (pH = 7.4) 0.24495913 
Log P 0.39682806  Molar Refractivity 103.9222 cm3
Polarizability 38.52838 Å3 Polar Surface Area 67.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.08  LOG S -3.17 
Polar Surface Area 67.15 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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