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1-{5-[1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

ChemBase ID: 865038
Molecular Formular: C19H21N5OS
Molecular Mass: 367.46794
Monoisotopic Mass: 367.14668132
SMILES and InChIs

SMILES:
c1(n(nc(n1)CCSC)C1Cc2c(C1)cccc2)c1cc(n[nH]1)C(=O)C
Canonical SMILES:
CSCCc1nn(c(n1)c1[nH]nc(c1)C(=O)C)C1Cc2c(C1)cccc2
InChI:
InChI=1S/C19H21N5OS/c1-12(25)16-11-17(22-21-16)19-20-18(7-8-26-2)23-24(19)15-9-13-5-3-4-6-14(13)10-15/h3-6,11,15H,7-10H2,1-2H3,(H,21,22)
InChIKey:
AVCNZEPTIPVYDU-UHFFFAOYSA-N

Cite this record

CBID:865038 http://www.chembase.cn/molecule-865038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{5-[1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
IUPAC Traditional name
1-{5-[2-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
Synonyms
1-(5-{1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1H-pyrazol-3-yl)ethanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66607447 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)
Acid pKa 8.60287  H Acceptors
H Donor LogD (pH = 5.5) 3.342144 
LogD (pH = 7.4) 3.3168557  Log P 3.3424935 
Molar Refractivity 126.8858 cm3 Polarizability 39.737595 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.43  LOG S -3.95 
Polar Surface Area 76.46 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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