-
methyl 1-(1,3-dimethyl-1H-pyrazol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
-
ChemBase ID:
200374
-
Molecular Formular:
C18H20N4O2
-
Molecular Mass:
324.377
-
Monoisotopic Mass:
324.1586259
-
SMILES and InChIs
SMILES:
c12c(c3c([nH]2)cccc3)CC(NC1c1c(nn(c1)C)C)C(=O)OC
Canonical SMILES:
COC(=O)C1NC(c2cn(nc2C)C)c2c(C1)c1ccccc1[nH]2
InChI:
InChI=1S/C18H20N4O2/c1-10-13(9-22(2)21-10)17-16-12(8-15(20-17)18(23)24-3)11-6-4-5-7-14(11)19-16/h4-7,9,15,17,19-20H,8H2,1-3H3
InChIKey:
WRTBKTHQPYAHQP-UHFFFAOYSA-N
-
Cite this record
CBID:200374 http://www.chembase.cn/molecule-200374.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
methyl 1-(1,3-dimethyl-1H-pyrazol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
|
|
|
IUPAC Traditional name
|
methyl 1-(1,3-dimethylpyrazol-4-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
15.182468
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.7516346
|
LogD (pH = 7.4)
|
1.7693202
|
Log P
|
1.7695503
|
Molar Refractivity
|
101.9563 cm3
|
Polarizability
|
36.214947 Å3
|
Polar Surface Area
|
71.94 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
|
Diastereomers & Rotamers
|
Show
data source
|
|
Classification
|
Rare Derivatives of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent