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1-butyl-5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(ethanesulfonyl)-1H-imidazole
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ChemBase ID:
470306
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Molecular Formular:
C21H27ClN4O2S
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Molecular Mass:
434.98268
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Monoisotopic Mass:
434.1543248
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SMILES and InChIs
SMILES:
c1(n(c(cn1)CN1Cc2c([nH]c3c2cc(cc3)Cl)CC1)CCCC)S(=O)(=O)CC
Canonical SMILES:
CCCCn1c(cnc1S(=O)(=O)CC)CN1CCc2c(C1)c1cc(Cl)ccc1[nH]2
InChI:
InChI=1S/C21H27ClN4O2S/c1-3-5-9-26-16(12-23-21(26)29(27,28)4-2)13-25-10-8-20-18(14-25)17-11-15(22)6-7-19(17)24-20/h6-7,11-12,24H,3-5,8-10,13-14H2,1-2H3
InChIKey:
WAFURVZVQCQTSO-UHFFFAOYSA-N
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Cite this record
CBID:470306 http://www.chembase.cn/molecule-470306.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-butyl-5-({8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(ethanesulfonyl)-1H-imidazole
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IUPAC Traditional name
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1-butyl-5-({8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-(ethanesulfonyl)imidazole
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Synonyms
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2-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
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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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15.800748
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.4503307
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LogD (pH = 7.4)
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3.4557035
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Log P
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3.4557724
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Molar Refractivity
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118.1472 cm3
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Polarizability
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47.003113 Å3
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Polar Surface Area
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70.99 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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5
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H Donor
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1
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Log P
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4.62
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LOG S
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-4.34
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Polar Surface Area
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70.99 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent