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N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

ChemBase ID: 340247
Molecular Formular: C18H23N5OS
Molecular Mass: 357.47312
Monoisotopic Mass: 357.16233138
SMILES and InChIs

SMILES:
c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1cc2c(nsn2)cc1)C
Canonical SMILES:
CCn1nc(cc1C(=O)N(Cc1ccc2c(c1)nsn2)C)CC(C)C
InChI:
InChI=1S/C18H23N5OS/c1-5-23-17(10-14(19-23)8-12(2)3)18(24)22(4)11-13-6-7-15-16(9-13)21-25-20-15/h6-7,9-10,12H,5,8,11H2,1-4H3
InChIKey:
ODAKDNGRXDQVCH-UHFFFAOYSA-N

Cite this record

CBID:340247 http://www.chembase.cn/molecule-340247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-N-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
IUPAC Traditional name
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethyl-N-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
Synonyms
N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-ethyl-3-isobutyl-N-methyl-1H-pyrazole-5-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13845200 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) 3.4074242  LogD (pH = 7.4) 3.4075024 
Log P 3.4075034  Molar Refractivity 111.9223 cm3
Polarizability 38.602528 Å3 Polar Surface Area 63.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.12  LOG S -3.62 
Polar Surface Area 63.91 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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