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N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
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ChemBase ID:
322146
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Molecular Formular:
C18H21N5OS
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Molecular Mass:
355.45724
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Monoisotopic Mass:
355.14668132
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SMILES and InChIs
SMILES:
n1(c(nnc1)SCCNC(=O)c1cc2c3c([nH]c2cc1)CCCC3)C
Canonical SMILES:
O=C(c1ccc2c(c1)c1CCCCc1[nH]2)NCCSc1nncn1C
InChI:
InChI=1S/C18H21N5OS/c1-23-11-20-22-18(23)25-9-8-19-17(24)12-6-7-16-14(10-12)13-4-2-3-5-15(13)21-16/h6-7,10-11,21H,2-5,8-9H2,1H3,(H,19,24)
InChIKey:
FYKLYKUNTWHOBZ-UHFFFAOYSA-N
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Cite this record
CBID:322146 http://www.chembase.cn/molecule-322146.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
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IUPAC Traditional name
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N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
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Synonyms
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N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2,3,4,9-tetrahydro-1H-carbazole-6-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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14.96843
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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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2.361794
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LogD (pH = 7.4)
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2.3619273
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Log P
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2.361929
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Molar Refractivity
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103.2254 cm3
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Polarizability
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38.885338 Å3
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Polar Surface Area
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75.6 Å2
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Rotatable Bonds
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5
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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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2
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Log P
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2.98
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LOG S
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-4.34
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Polar Surface Area
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75.6 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