-
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(morpholin-4-yl)propanamide
-
ChemBase ID:
360224
-
Molecular Formular:
C23H32N4O3
-
Molecular Mass:
412.52518
-
Monoisotopic Mass:
412.2474409
-
SMILES and InChIs
SMILES:
c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CCN1CCOCC1)(C)C
Canonical SMILES:
COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CCN1CCOCC1
InChI:
InChI=1S/C23H32N4O3/c1-23(2)14-20(25-22(28)8-9-26-10-12-30-13-11-26)19-16-24-27(21(19)15-23)17-4-6-18(29-3)7-5-17/h4-7,16,20H,8-15H2,1-3H3,(H,25,28)
InChIKey:
PUKMGLFIKGTNFQ-UHFFFAOYSA-N
-
Cite this record
CBID:360224 http://www.chembase.cn/molecule-360224.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]-3-(morpholin-4-yl)propanamide
|
|
|
IUPAC Traditional name
|
N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(morpholin-4-yl)propanamide
|
|
|
Synonyms
|
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(4-morpholinyl)propanamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
15.235046
|
H Acceptors
|
5
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.49632427
|
LogD (pH = 7.4)
|
1.9215969
|
Log P
|
2.0959716
|
Molar Refractivity
|
117.24 cm3
|
Polarizability
|
45.745613 Å3
|
Polar Surface Area
|
68.62 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
3.53
|
LOG S
|
-3.62
|
Polar Surface Area
|
68.62 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent