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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
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ChemBase ID:
341454
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Molecular Formular:
C19H19N7OS
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Molecular Mass:
393.46546
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Monoisotopic Mass:
393.13717926
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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
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Cite this record
CBID:341454 http://www.chembase.cn/molecule-341454.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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]-1,2,3-triazole-4-carboxamide
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Synonyms
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.718977
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.786903
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LogD (pH = 7.4)
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2.7901986
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Log P
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2.7902594
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Molar Refractivity
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140.6343 cm3
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Polarizability
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39.89675 Å3
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Polar Surface Area
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90.0 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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2.27
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LOG S
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-6.46
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Polar Surface Area
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90.0 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent