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2,6-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenyl acetate
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ChemBase ID:
321288
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Molecular Formular:
C20H27N3O2
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Molecular Mass:
341.44728
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Monoisotopic Mass:
341.21032712
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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
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Cite this record
CBID:321288 http://www.chembase.cn/molecule-321288.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,6-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenyl acetate
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IUPAC Traditional name
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2,6-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenyl acetate
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Synonyms
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2,6-dimethyl-4-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl}phenyl acetate
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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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15.422793
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.2723136
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LogD (pH = 7.4)
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3.699704
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Log P
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3.8752232
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Molar Refractivity
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101.107 cm3
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Polarizability
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38.211136 Å3
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Polar Surface Area
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58.22 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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Log P
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3.3
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LOG S
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-3.5
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Polar Surface Area
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58.22 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