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2-(5-carbamoylthiophen-2-yl)-N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

ChemBase ID: 450221
Molecular Formular: C18H24N6O2S
Molecular Mass: 388.48716
Monoisotopic Mass: 388.16814504
SMILES and InChIs

SMILES:
n1c(NC(=O)N2C(c3sc(C(=O)N)cc3)CCC2)[nH]nc1C1CCCCC1
Canonical SMILES:
O=C(N1CCCC1c1ccc(s1)C(=O)N)Nc1[nH]nc(n1)C1CCCCC1
InChI:
InChI=1S/C18H24N6O2S/c19-15(25)14-9-8-13(27-14)12-7-4-10-24(12)18(26)21-17-20-16(22-23-17)11-5-2-1-3-6-11/h8-9,11-12H,1-7,10H2,(H2,19,25)(H2,20,21,22,23,26)
InChIKey:
LLVNEMOLCWXGFV-UHFFFAOYSA-N

Cite this record

CBID:450221 http://www.chembase.cn/molecule-450221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-carbamoylthiophen-2-yl)-N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
IUPAC Traditional name
2-(5-carbamoylthiophen-2-yl)-N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
Synonyms
2-[5-(aminocarbonyl)-2-thienyl]-N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30696271 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 7.667239  H Acceptors
H Donor LogD (pH = 5.5) 3.365225 
LogD (pH = 7.4) 3.1870267  Log P 3.3680882 
Molar Refractivity 105.1287 cm3 Polarizability 38.50615 Å3
Polar Surface Area 117.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.49  LOG S -4.16 
Polar Surface Area 117.0 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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