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benzyl({[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl})(cyclopropylmethyl)amine

ChemBase ID: 410348
Molecular Formular: C21H31N3O2S
Molecular Mass: 389.55474
Monoisotopic Mass: 389.21369825
SMILES and InChIs

SMILES:
c1(n(c(cn1)CN(CC1CC1)Cc1ccccc1)CCCC)S(=O)(=O)CC
Canonical SMILES:
CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccccc1)CC1CC1
InChI:
InChI=1S/C21H31N3O2S/c1-3-5-13-24-20(14-22-21(24)27(25,26)4-2)17-23(16-19-11-12-19)15-18-9-7-6-8-10-18/h6-10,14,19H,3-5,11-13,15-17H2,1-2H3
InChIKey:
ZEKHGOLCSMNYCS-UHFFFAOYSA-N

Cite this record

CBID:410348 http://www.chembase.cn/molecule-410348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl({[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl})(cyclopropylmethyl)amine
IUPAC Traditional name
benzyl({[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl})(cyclopropylmethyl)amine
Synonyms
N-benzyl-1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-(cyclopropylmethyl)methanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 24386552 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 19.793205  H Acceptors
H Donor LogD (pH = 5.5) 2.6689835 
LogD (pH = 7.4) 3.738203  Log P 3.8023548 
Molar Refractivity 110.9004 cm3 Polarizability 43.701824 Å3
Polar Surface Area 55.2 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.43  LOG S -2.11 
Polar Surface Area 55.2 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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