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5-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

ChemBase ID: 420170
Molecular Formular: C21H24N4OS
Molecular Mass: 380.50646
Monoisotopic Mass: 380.16708241
SMILES and InChIs

SMILES:
s1c(C2N(Cc3n(cnc3)Cc3ccccc3)CCC2)ccc1C(=O)NC
Canonical SMILES:
CNC(=O)c1ccc(s1)C1CCCN1Cc1cncn1Cc1ccccc1
InChI:
InChI=1S/C21H24N4OS/c1-22-21(26)20-10-9-19(27-20)18-8-5-11-24(18)14-17-12-23-15-25(17)13-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,15,18H,5,8,11,13-14H2,1H3,(H,22,26)
InChIKey:
KPHUPBPNBRWOMO-UHFFFAOYSA-N

Cite this record

CBID:420170 http://www.chembase.cn/molecule-420170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
IUPAC Traditional name
5-{1-[(3-benzylimidazol-4-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
Synonyms
5-{1-[(1-benzyl-1H-imidazol-5-yl)methyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.845413  H Acceptors
H Donor LogD (pH = 5.5) 1.1439905 
LogD (pH = 7.4) 2.7327385  Log P 2.9739976 
Molar Refractivity 109.4152 cm3 Polarizability 41.43405 Å3
Polar Surface Area 50.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.54  LOG S -4.14 
Polar Surface Area 50.16 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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