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4-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol

ChemBase ID: 470551
Molecular Formular: C27H30FN3O
Molecular Mass: 431.5450032
Monoisotopic Mass: 431.23729082
SMILES and InChIs

SMILES:
c12c(cnn1c1ccc(cc1)F)C(NCc1ccc(C#CC(O)(C)C)cc1)CC(C2)(C)C
Canonical SMILES:
Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc(cc1)C#CC(O)(C)C
InChI:
InChI=1S/C27H30FN3O/c1-26(2)15-24(29-17-20-7-5-19(6-8-20)13-14-27(3,4)32)23-18-30-31(25(23)16-26)22-11-9-21(28)10-12-22/h5-12,18,24,29,32H,15-17H2,1-4H3
InChIKey:
PSWKUAXTLWIDSC-UHFFFAOYSA-N

Cite this record

CBID:470551 http://www.chembase.cn/molecule-470551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
IUPAC Traditional name
4-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
Synonyms
4-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-methyl-3-butyn-2-ol

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 13.715979  H Acceptors
H Donor LogD (pH = 5.5) 2.271215 
LogD (pH = 7.4) 3.8419821  Log P 5.228187 
Molar Refractivity 125.2385 cm3 Polarizability 48.979034 Å3
Polar Surface Area 50.08 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.37  LOG S -7.45 
Polar Surface Area 50.08 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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