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N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
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ChemBase ID:
340039
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Molecular Formular:
C24H28FN3O2
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Molecular Mass:
409.4964232
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Monoisotopic Mass:
409.21655537
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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
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Cite this record
CBID:340039 http://www.chembase.cn/molecule-340039.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
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IUPAC Traditional name
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N-[(2,3-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
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Synonyms
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N-(2,3-dimethoxybenzyl)-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Polarizability
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45.285957 Å3
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Polar Surface Area
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48.31 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.9191169
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LogD (pH = 7.4)
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3.6482067
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Log P
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4.5091987
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Molar Refractivity
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116.6601 cm3
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Polar Surface Area
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48.31 Å2
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Rotatable Bonds
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4
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H Acceptors
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5
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H Donor
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1
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Log P
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4.5
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LOG S
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-5.47
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent