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4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]benzamide

ChemBase ID: 410390
Molecular Formular: C17H21N7O
Molecular Mass: 339.39494
Monoisotopic Mass: 339.18075833
SMILES and InChIs

SMILES:
c1(n(ncc1)C(C(C)C)C)NC(=O)c1ccc(c2nn(nn2)C)cc1
Canonical SMILES:
CC(C(n1nccc1NC(=O)c1ccc(cc1)c1nnn(n1)C)C)C
InChI:
InChI=1S/C17H21N7O/c1-11(2)12(3)24-15(9-10-18-24)19-17(25)14-7-5-13(6-8-14)16-20-22-23(4)21-16/h5-12H,1-4H3,(H,19,25)
InChIKey:
RXAWYOLMYOUVQU-UHFFFAOYSA-N

Cite this record

CBID:410390 http://www.chembase.cn/molecule-410390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]benzamide
IUPAC Traditional name
4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]benzamide
Synonyms
N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

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 13.063055  H Acceptors
H Donor LogD (pH = 5.5) 3.199966 
LogD (pH = 7.4) 3.2000346  Log P 3.2000363 
Molar Refractivity 130.4894 cm3 Polarizability 35.976097 Å3
Polar Surface Area 90.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.48  LOG S -3.79 
Polar Surface Area 90.52 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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