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(1R,2S)-2-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-N-methylcyclohexane-1-carboxamide
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ChemBase ID:
420259
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Molecular Formular:
C20H28N4OS
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Molecular Mass:
372.52752
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Monoisotopic Mass:
372.19838254
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SMILES and InChIs
SMILES:
c1(n(nc(n1)CCSC)Cc1ccccc1)[C@@H]1[C@H](C(=O)NC)CCCC1
Canonical SMILES:
CSCCc1nn(c(n1)[C@H]1CCCC[C@H]1C(=O)NC)Cc1ccccc1
InChI:
InChI=1S/C20H28N4OS/c1-21-20(25)17-11-7-6-10-16(17)19-22-18(12-13-26-2)23-24(19)14-15-8-4-3-5-9-15/h3-5,8-9,16-17H,6-7,10-14H2,1-2H3,(H,21,25)/t16-,17+/m0/s1
InChIKey:
FVHGPXYRKDZNGA-DLBZAZTESA-N
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Cite this record
CBID:420259 http://www.chembase.cn/molecule-420259.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2S)-2-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-N-methylcyclohexane-1-carboxamide
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IUPAC Traditional name
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(1R,2S)-2-{2-benzyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-N-methylcyclohexane-1-carboxamide
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Synonyms
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(1R*,2S*)-2-{1-benzyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-N-methylcyclohexanecarboxamide
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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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15.57898
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.7731926
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LogD (pH = 7.4)
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3.7732413
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Log P
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3.7732418
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Molar Refractivity
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119.0554 cm3
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Polarizability
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41.322987 Å3
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Polar Surface Area
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59.81 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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3
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H Donor
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1
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Log P
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2.44
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LOG S
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-4.0
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Polar Surface Area
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59.81 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent