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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
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ChemBase ID:
470162
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Molecular Formular:
C16H19F3N4OS
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Molecular Mass:
372.4084696
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Monoisotopic Mass:
372.12316691
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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
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Cite this record
CBID:470162 http://www.chembase.cn/molecule-470162.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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1-methyl-N-(thiophen-2-ylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
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Synonyms
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1-methyl-N-(2-thienylmethyl)-5-[(2,2,2-trifluoroethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-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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14.126077
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.529199
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LogD (pH = 7.4)
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2.6079488
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Log P
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2.6090512
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Molar Refractivity
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101.1324 cm3
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Polarizability
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32.922466 Å3
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Polar Surface Area
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58.95 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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2.91
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LOG S
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-5.16
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Polar Surface Area
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58.95 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent