-
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-3-enamide
-
ChemBase ID:
321518
-
Molecular Formular:
C20H25N3O2
-
Molecular Mass:
339.4314
-
Monoisotopic Mass:
339.19467706
-
SMILES and InChIs
SMILES:
c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CC=C)(C)C
Canonical SMILES:
COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CC=C
InChI:
InChI=1S/C20H25N3O2/c1-5-6-19(24)22-17-11-20(2,3)12-18-16(17)13-21-23(18)14-7-9-15(25-4)10-8-14/h5,7-10,13,17H,1,6,11-12H2,2-4H3,(H,22,24)
InChIKey:
WBVBUQFEQZATLK-UHFFFAOYSA-N
-
Cite this record
CBID:321518 http://www.chembase.cn/molecule-321518.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]but-3-enamide
|
|
|
IUPAC Traditional name
|
N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
|
|
|
Synonyms
|
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-butenamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
15.172635
|
H Acceptors
|
3
|
H Donor
|
1
|
LogD (pH = 5.5)
|
3.0270014
|
LogD (pH = 7.4)
|
3.0270765
|
Log P
|
3.0270774
|
Molar Refractivity
|
99.3091 cm3
|
Polarizability
|
38.49338 Å3
|
Polar Surface Area
|
56.15 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
1
|
Log P
|
3.8
|
LOG S
|
-4.94
|
Polar Surface Area
|
56.15 Å2
|
Rotatable Bonds
|
4
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent