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5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
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ChemBase ID:
340514
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Molecular Formular:
C17H24N8S
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Molecular Mass:
372.49106
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Monoisotopic Mass:
372.18446381
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SMILES and InChIs
SMILES:
c1(c2c(nc(s2)NCC)C)n(nc(n1)Cn1ncnc1)C1CCCCC1
Canonical SMILES:
CCNc1nc(c(s1)c1nc(nn1C1CCCCC1)Cn1cncn1)C
InChI:
InChI=1S/C17H24N8S/c1-3-19-17-21-12(2)15(26-17)16-22-14(9-24-11-18-10-20-24)23-25(16)13-7-5-4-6-8-13/h10-11,13H,3-9H2,1-2H3,(H,19,21)
InChIKey:
KLCMWNUGNOGDAI-UHFFFAOYSA-N
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Cite this record
CBID:340514 http://www.chembase.cn/molecule-340514.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
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IUPAC Traditional name
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5-[2-cyclohexyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
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Synonyms
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5-[1-cyclohexyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-N-ethyl-4-methyl-1,3-thiazol-2-amine
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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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15.745931
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.4845157
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LogD (pH = 7.4)
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2.4853053
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Log P
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2.4853153
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Molar Refractivity
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136.4518 cm3
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Polarizability
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38.444386 Å3
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Polar Surface Area
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86.34 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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5
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H Donor
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1
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Log P
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2.3
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LOG S
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-3.88
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Polar Surface Area
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86.34 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