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2,6-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenyl acetate

ChemBase ID: 321288
Molecular Formular: C20H27N3O2
Molecular Mass: 341.44728
Monoisotopic Mass: 341.21032712
SMILES and InChIs

SMILES:
c1(n[nH]c2c1CCCC2)CN(Cc1cc(c(c(c1)C)OC(=O)C)C)C
Canonical SMILES:
CN(Cc1n[nH]c2c1CCCC2)Cc1cc(C)c(c(c1)C)OC(=O)C
InChI:
InChI=1S/C20H27N3O2/c1-13-9-16(10-14(2)20(13)25-15(3)24)11-23(4)12-19-17-7-5-6-8-18(17)21-22-19/h9-10H,5-8,11-12H2,1-4H3,(H,21,22)
InChIKey:
CJLUZOHJDMXXEF-UHFFFAOYSA-N

Cite this record

CBID:321288 http://www.chembase.cn/molecule-321288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenyl acetate
IUPAC Traditional name
2,6-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenyl acetate
Synonyms
2,6-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenyl acetate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11125188 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.422793  H Acceptors
H Donor LogD (pH = 5.5) 2.2723136 
LogD (pH = 7.4) 3.699704  Log P 3.8752232 
Molar Refractivity 101.107 cm3 Polarizability 38.211136 Å3
Polar Surface Area 58.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.3  LOG S -3.5 
Polar Surface Area 58.22 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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