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4-(5-chloropyridin-2-yl)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide

ChemBase ID: 370980
Molecular Formular: C19H21ClN6O
Molecular Mass: 384.86264
Monoisotopic Mass: 384.146537
SMILES and InChIs

SMILES:
C(=O)(N1CCN(c2ncc(cc2)Cl)CC1)Nc1cc2[nH]c(nc2cc1)CC
Canonical SMILES:
CCc1nc2c([nH]1)cc(cc2)NC(=O)N1CCN(CC1)c1ccc(cn1)Cl
InChI:
InChI=1S/C19H21ClN6O/c1-2-17-23-15-5-4-14(11-16(15)24-17)22-19(27)26-9-7-25(8-10-26)18-6-3-13(20)12-21-18/h3-6,11-12H,2,7-10H2,1H3,(H,22,27)(H,23,24)
InChIKey:
DTIFNILCYKSCTG-UHFFFAOYSA-N

Cite this record

CBID:370980 http://www.chembase.cn/molecule-370980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-chloropyridin-2-yl)-N-(2-ethyl-1H-1,3-benzodiazol-6-yl)piperazine-1-carboxamide
IUPAC Traditional name
4-(5-chloropyridin-2-yl)-N-(2-ethyl-3H-1,3-benzodiazol-5-yl)piperazine-1-carboxamide
Synonyms
4-(5-chloropyridin-2-yl)-N-(2-ethyl-1H-benzimidazol-6-yl)piperazine-1-carboxamide

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 12.243262  H Acceptors
H Donor LogD (pH = 5.5) 2.4018745 
LogD (pH = 7.4) 3.1264427  Log P 3.153691 
Molar Refractivity 106.8792 cm3 Polarizability 40.764153 Å3
Polar Surface Area 77.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.06  LOG S -3.77 
Polar Surface Area 77.15 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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