-
3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
-
ChemBase ID:
370813
-
Molecular Formular:
C28H40N4O2
-
Molecular Mass:
464.6428
-
Monoisotopic Mass:
464.31512654
-
SMILES and InChIs
SMILES:
c1(c2c(n(n1)CC)CCC(C2)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCCCC1
Canonical SMILES:
CCn1nc(c2c1CCC(C2)NCC1(CCOCC1)c1ccccc1)C(=O)N1CCCCCC1
InChI:
InChI=1S/C28H40N4O2/c1-2-32-25-13-12-23(20-24(25)26(30-32)27(33)31-16-8-3-4-9-17-31)29-21-28(14-18-34-19-15-28)22-10-6-5-7-11-22/h5-7,10-11,23,29H,2-4,8-9,12-21H2,1H3
InChIKey:
WYNRBSMOCDXPFQ-UHFFFAOYSA-N
-
Cite this record
CBID:370813 http://www.chembase.cn/molecule-370813.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
|
|
|
IUPAC Traditional name
|
3-(azepane-1-carbonyl)-1-ethyl-N-[(4-phenyloxan-4-yl)methyl]-4,5,6,7-tetrahydroindazol-5-amine
|
|
|
Synonyms
|
3-(1-azepanylcarbonyl)-1-ethyl-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-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)
|
0.607777
|
LogD (pH = 7.4)
|
1.3269413
|
Log P
|
3.8256109
|
Molar Refractivity
|
148.3547 cm3
|
Polarizability
|
52.43662 Å3
|
Polar Surface Area
|
59.39 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
1
|
Log P
|
2.59
|
LOG S
|
-5.53
|
Polar Surface Area
|
59.39 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent