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N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

ChemBase ID: 341454
Molecular Formular: C19H19N7OS
Molecular Mass: 393.46546
Monoisotopic Mass: 393.13717926
SMILES and InChIs

SMILES:
c12n(nc(s1)C)cc(n2)CCNC(=O)c1nnn(c1)C/C=C/c1ccccc1
Canonical SMILES:
Cc1nn2c(s1)nc(c2)CCNC(=O)c1nnn(c1)C/C=C/c1ccccc1
InChI:
InChI=1S/C19H19N7OS/c1-14-23-26-12-16(21-19(26)28-14)9-10-20-18(27)17-13-25(24-22-17)11-5-8-15-6-3-2-4-7-15/h2-8,12-13H,9-11H2,1H3,(H,20,27)/b8-5+
InChIKey:
BQYROBYYKWONKA-VMPITWQZSA-N

Cite this record

CBID:341454 http://www.chembase.cn/molecule-341454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
IUPAC Traditional name
N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
Synonyms
N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14021746 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.718977  H Acceptors
H Donor LogD (pH = 5.5) 2.786903 
LogD (pH = 7.4) 2.7901986  Log P 2.7902594 
Molar Refractivity 140.6343 cm3 Polarizability 39.89675 Å3
Polar Surface Area 90.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.27  LOG S -6.46 
Polar Surface Area 90.0 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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