-
N-[(3,5-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
-
ChemBase ID:
341562
-
Molecular Formular:
C22H26F2N4O2
-
Molecular Mass:
416.4642464
-
Monoisotopic Mass:
416.20238253
-
SMILES and InChIs
SMILES:
c1(c2c(n(n1)CC=C)CCC(C2)NCc1cc(cc(c1)F)F)C(=O)N1CCOCC1
Canonical SMILES:
C=CCn1nc(c2c1CCC(C2)NCc1cc(F)cc(c1)F)C(=O)N1CCOCC1
InChI:
InChI=1S/C22H26F2N4O2/c1-2-5-28-20-4-3-18(25-14-15-10-16(23)12-17(24)11-15)13-19(20)21(26-28)22(29)27-6-8-30-9-7-27/h2,10-12,18,25H,1,3-9,13-14H2
InChIKey:
CDOWPLBCQZAAQN-UHFFFAOYSA-N
-
Cite this record
CBID:341562 http://www.chembase.cn/molecule-341562.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-[(3,5-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
|
|
|
IUPAC Traditional name
|
N-[(3,5-difluorophenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
|
|
|
Synonyms
|
1-allyl-N-(3,5-difluorobenzyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-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)
|
-0.26339704
|
LogD (pH = 7.4)
|
1.225587
|
Log P
|
2.762903
|
Molar Refractivity
|
122.3591 cm3
|
Polarizability
|
41.421616 Å3
|
Polar Surface Area
|
59.39 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
1.9
|
LOG S
|
-4.76
|
Polar Surface Area
|
59.39 Å2
|
Rotatable Bonds
|
6
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent