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N-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-N-(prop-2-yn-1-yl)cyclohexanamine
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ChemBase ID:
470137
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Molecular Formular:
C21H26FN3O2S
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Molecular Mass:
403.5134432
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Monoisotopic Mass:
403.17297631
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SMILES and InChIs
SMILES:
c1(n(c(cn1)CN(C1CCCCC1)CC#C)Cc1c(F)cccc1)S(=O)(=O)C
Canonical SMILES:
C#CCN(C1CCCCC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
InChI:
InChI=1S/C21H26FN3O2S/c1-3-13-24(18-10-5-4-6-11-18)16-19-14-23-21(28(2,26)27)25(19)15-17-9-7-8-12-20(17)22/h1,7-9,12,14,18H,4-6,10-11,13,15-16H2,2H3
InChIKey:
XKYYXXQVSOVQSN-UHFFFAOYSA-N
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Cite this record
CBID:470137 http://www.chembase.cn/molecule-470137.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-N-(prop-2-yn-1-yl)cyclohexanamine
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IUPAC Traditional name
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N-({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)-N-(prop-2-yn-1-yl)cyclohexanamine
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Synonyms
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N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine
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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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19.308872
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.5207474
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LogD (pH = 7.4)
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3.327819
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Log P
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3.358937
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Molar Refractivity
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109.23 cm3
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Polarizability
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42.27874 Å3
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Polar Surface Area
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55.2 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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0
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Log P
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4.12
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LOG S
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-2.27
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Polar Surface Area
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55.2 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