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2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

ChemBase ID: 320718
Molecular Formular: C21H21N5O2
Molecular Mass: 375.42374
Monoisotopic Mass: 375.16952494
SMILES and InChIs

SMILES:
n1(ncc(c1)CN(C(=O)COCc1nc2c([nH]1)cccc2)C)c1ccccc1
Canonical SMILES:
O=C(N(Cc1cnn(c1)c1ccccc1)C)COCc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C21H21N5O2/c1-25(12-16-11-22-26(13-16)17-7-3-2-4-8-17)21(27)15-28-14-20-23-18-9-5-6-10-19(18)24-20/h2-11,13H,12,14-15H2,1H3,(H,23,24)
InChIKey:
HXDBGVYJZYFQSV-UHFFFAOYSA-N

Cite this record

CBID:320718 http://www.chembase.cn/molecule-320718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
IUPAC Traditional name
2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
Synonyms
2-(1H-benzimidazol-2-ylmethoxy)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

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 11.186095  H Acceptors
H Donor LogD (pH = 5.5) 2.0655372 
LogD (pH = 7.4) 2.1360838  Log P 2.1371317 
Molar Refractivity 106.5371 cm3 Polarizability 42.428707 Å3
Polar Surface Area 76.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.65  LOG S -4.2 
Polar Surface Area 76.04 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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