-
1-(2-fluorophenyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
-
ChemBase ID:
341500
-
Molecular Formular:
C24H24FN5O
-
Molecular Mass:
417.4786632
-
Monoisotopic Mass:
417.19648863
-
SMILES and InChIs
SMILES:
n1(c2c(cn1)C(NCc1cn(nc1)c1c(OC)cccc1)CCC2)c1c(F)cccc1
Canonical SMILES:
COc1ccccc1n1ncc(c1)CNC1CCCc2c1cnn2c1ccccc1F
InChI:
InChI=1S/C24H24FN5O/c1-31-24-12-5-4-10-23(24)29-16-17(14-27-29)13-26-20-8-6-11-21-18(20)15-28-30(21)22-9-3-2-7-19(22)25/h2-5,7,9-10,12,14-16,20,26H,6,8,11,13H2,1H3
InChIKey:
XDWKMYWDABDHBH-UHFFFAOYSA-N
-
Cite this record
CBID:341500 http://www.chembase.cn/molecule-341500.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-(2-fluorophenyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
|
|
|
IUPAC Traditional name
|
1-(2-fluorophenyl)-N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
|
|
|
Synonyms
|
1-(2-fluorophenyl)-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
1.5849545
|
LogD (pH = 7.4)
|
3.3150148
|
Log P
|
4.165622
|
Molar Refractivity
|
119.5349 cm3
|
Polarizability
|
46.175114 Å3
|
Polar Surface Area
|
56.9 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
6
|
H Donor
|
1
|
Log P
|
4.11
|
LOG S
|
-5.99
|
Polar Surface Area
|
56.9 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent