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N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
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ChemBase ID:
323021
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Molecular Formular:
C13H19N7OS
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Molecular Mass:
321.40126
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Monoisotopic Mass:
321.13717926
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SMILES and InChIs
SMILES:
c12n(nnn1)CCCCC2C(=O)NCc1c(nns1)C(C)C
Canonical SMILES:
O=C(C1CCCCn2c1nnn2)NCc1snnc1C(C)C
InChI:
InChI=1S/C13H19N7OS/c1-8(2)11-10(22-19-15-11)7-14-13(21)9-5-3-4-6-20-12(9)16-17-18-20/h8-9H,3-7H2,1-2H3,(H,14,21)
InChIKey:
ZYSITUFIIRGVNM-UHFFFAOYSA-N
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Cite this record
CBID:323021 http://www.chembase.cn/molecule-323021.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
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IUPAC Traditional name
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N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
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Synonyms
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N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-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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13.341926
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.5638708
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LogD (pH = 7.4)
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1.563871
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Log P
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1.5638715
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Molar Refractivity
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95.5708 cm3
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Polarizability
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30.784058 Å3
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Polar Surface Area
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98.48 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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0.2
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LOG S
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-3.02
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Polar Surface Area
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98.48 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent