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2-(5-carbamoylthiophen-2-yl)-N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
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ChemBase ID:
450221
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Molecular Formular:
C18H24N6O2S
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Molecular Mass:
388.48716
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Monoisotopic Mass:
388.16814504
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SMILES and InChIs
SMILES:
n1c(NC(=O)N2C(c3sc(C(=O)N)cc3)CCC2)[nH]nc1C1CCCCC1
Canonical SMILES:
O=C(N1CCCC1c1ccc(s1)C(=O)N)Nc1[nH]nc(n1)C1CCCCC1
InChI:
InChI=1S/C18H24N6O2S/c19-15(25)14-9-8-13(27-14)12-7-4-10-24(12)18(26)21-17-20-16(22-23-17)11-5-2-1-3-6-11/h8-9,11-12H,1-7,10H2,(H2,19,25)(H2,20,21,22,23,26)
InChIKey:
LLVNEMOLCWXGFV-UHFFFAOYSA-N
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Cite this record
CBID:450221 http://www.chembase.cn/molecule-450221.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(5-carbamoylthiophen-2-yl)-N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
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IUPAC Traditional name
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2-(5-carbamoylthiophen-2-yl)-N-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
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Synonyms
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2-[5-(aminocarbonyl)-2-thienyl]-N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-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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7.667239
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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3.365225
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LogD (pH = 7.4)
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3.1870267
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Log P
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3.3680882
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Molar Refractivity
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105.1287 cm3
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Polarizability
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38.50615 Å3
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Polar Surface Area
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117.0 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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3
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Log P
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2.49
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LOG S
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-4.16
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Polar Surface Area
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117.0 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