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N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
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ChemBase ID:
341272
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Molecular Formular:
C24H27N3O4
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Molecular Mass:
421.48888
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Monoisotopic Mass:
421.20015636
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SMILES and InChIs
SMILES:
c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)c1c(oc(=O)cc1C)C)(C)C
Canonical SMILES:
COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1c(C)cc(=O)oc1C
InChI:
InChI=1S/C24H27N3O4/c1-14-10-21(28)31-15(2)22(14)23(29)26-19-11-24(3,4)12-20-18(19)13-25-27(20)16-6-8-17(30-5)9-7-16/h6-10,13,19H,11-12H2,1-5H3,(H,26,29)
InChIKey:
ZGSULLXXKZNGDL-UHFFFAOYSA-N
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Cite this record
CBID:341272 http://www.chembase.cn/molecule-341272.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
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IUPAC Traditional name
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N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2,4-dimethyl-6-oxopyran-3-carboxamide
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Synonyms
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N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
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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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14.8065405
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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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3.0357404
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LogD (pH = 7.4)
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3.035816
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Log P
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3.035817
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Molar Refractivity
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119.5892 cm3
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Polarizability
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45.652637 Å3
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Polar Surface Area
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82.45 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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3.91
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LOG S
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-5.88
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Polar Surface Area
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86.36 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent