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1-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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ChemBase ID:
321810
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Molecular Formular:
C17H24N4OS2
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Molecular Mass:
364.52866
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Monoisotopic Mass:
364.13915341
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)C)CCC(C2)NCCSC)C(=O)NCc1sccc1
Canonical SMILES:
CSCCNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
InChI:
InChI=1S/C17H24N4OS2/c1-21-15-6-5-12(18-7-9-23-2)10-14(15)16(20-21)17(22)19-11-13-4-3-8-24-13/h3-4,8,12,18H,5-7,9-11H2,1-2H3,(H,19,22)
InChIKey:
VKTRWJREAVTABL-UHFFFAOYSA-N
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Cite this record
CBID:321810 http://www.chembase.cn/molecule-321810.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
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IUPAC Traditional name
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1-methyl-5-{[2-(methylsulfanyl)ethyl]amino}-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
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Synonyms
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1-methyl-5-{[2-(methylthio)ethyl]amino}-N-(2-thienylmethyl)-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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14.126088
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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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-0.7030046
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LogD (pH = 7.4)
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0.49874726
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Log P
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2.446324
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Molar Refractivity
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112.8082 cm3
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Polarizability
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38.432236 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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7
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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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2.54
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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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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent