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1-methyl-N-(thiophen-2-ylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

ChemBase ID: 470162
Molecular Formular: C16H19F3N4OS
Molecular Mass: 372.4084696
Monoisotopic Mass: 372.12316691
SMILES and InChIs

SMILES:
c1(c2c(n(n1)C)CCC(C2)NCC(F)(F)F)C(=O)NCc1sccc1
Canonical SMILES:
O=C(c1nn(c2c1CC(NCC(F)(F)F)CC2)C)NCc1cccs1
InChI:
InChI=1S/C16H19F3N4OS/c1-23-13-5-4-10(21-9-16(17,18)19)7-12(13)14(22-23)15(24)20-8-11-3-2-6-25-11/h2-3,6,10,21H,4-5,7-9H2,1H3,(H,20,24)
InChIKey:
XNHPFPNAXBJBPL-UHFFFAOYSA-N

Cite this record

CBID:470162 http://www.chembase.cn/molecule-470162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-N-(thiophen-2-ylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
IUPAC Traditional name
1-methyl-N-(thiophen-2-ylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
Synonyms
1-methyl-N-(2-thienylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33908794 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 14.126077  H Acceptors
H Donor LogD (pH = 5.5) 2.529199 
LogD (pH = 7.4) 2.6079488  Log P 2.6090512 
Molar Refractivity 101.1324 cm3 Polarizability 32.922466 Å3
Polar Surface Area 58.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.91  LOG S -5.16 
Polar Surface Area 58.95 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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