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N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

ChemBase ID: 340039
Molecular Formular: C24H28FN3O2
Molecular Mass: 409.4964232
Monoisotopic Mass: 409.21655537
SMILES and InChIs

SMILES:
c12c(cnn1c1ccc(cc1)F)C(NCc1c(c(OC)ccc1)OC)CC(C2)(C)C
Canonical SMILES:
COc1cccc(c1OC)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
InChI:
InChI=1S/C24H28FN3O2/c1-24(2)12-20(26-14-16-6-5-7-22(29-3)23(16)30-4)19-15-27-28(21(19)13-24)18-10-8-17(25)9-11-18/h5-11,15,20,26H,12-14H2,1-4H3
InChIKey:
PSFMZJXOIIRQBV-UHFFFAOYSA-N

Cite this record

CBID:340039 http://www.chembase.cn/molecule-340039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
IUPAC Traditional name
N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
Synonyms
N-(2,3-dimethoxybenzyl)-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

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)
Polarizability 45.285957 Å3 Polar Surface Area 48.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 1.9191169  LogD (pH = 7.4) 3.6482067 
Log P 4.5091987  Molar Refractivity 116.6601 cm3
Polar Surface Area 48.31 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 4.5  LOG S -5.47 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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