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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
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ChemBase ID:
470551
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Molecular Formular:
C27H30FN3O
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Molecular Mass:
431.5450032
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Monoisotopic Mass:
431.23729082
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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
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Cite this record
CBID:470551 http://www.chembase.cn/molecule-470551.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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4-[4-({[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
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Synonyms
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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-methyl-3-butyn-2-ol
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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)
Acid pKa
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13.715979
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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2.271215
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LogD (pH = 7.4)
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3.8419821
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Log P
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5.228187
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Molar Refractivity
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125.2385 cm3
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Polarizability
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48.979034 Å3
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Polar Surface Area
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50.08 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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false
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H Acceptors
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4
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H Donor
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2
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Log P
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4.37
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LOG S
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-7.45
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Polar Surface Area
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50.08 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent