-
2-[(1E)-3,3-dimethylbut-1-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
-
ChemBase ID:
320601
-
Molecular Formular:
C13H19N3O2
-
Molecular Mass:
249.30886
-
Monoisotopic Mass:
249.14772686
-
SMILES and InChIs
SMILES:
c12C(C(=O)O)NCCc2[nH]c(n1)/C=C/C(C)(C)C
Canonical SMILES:
OC(=O)C1NCCc2c1nc([nH]2)/C=C/C(C)(C)C
InChI:
InChI=1S/C13H19N3O2/c1-13(2,3)6-4-9-15-8-5-7-14-11(12(17)18)10(8)16-9/h4,6,11,14H,5,7H2,1-3H3,(H,15,16)(H,17,18)/b6-4+
InChIKey:
CLUUEWFYSVKNNT-GQCTYLIASA-N
-
Cite this record
CBID:320601 http://www.chembase.cn/molecule-320601.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-[(1E)-3,3-dimethylbut-1-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
|
|
|
IUPAC Traditional name
|
2-[(1E)-3,3-dimethylbut-1-en-1-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
|
|
|
Synonyms
|
2-[(1E)-3,3-dimethylbut-1-en-1-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
1.4885015
|
H Acceptors
|
4
|
H Donor
|
3
|
LogD (pH = 5.5)
|
-0.94539034
|
LogD (pH = 7.4)
|
-0.91228724
|
Log P
|
-0.87415725
|
Molar Refractivity
|
69.4028 cm3
|
Polarizability
|
26.625849 Å3
|
Polar Surface Area
|
78.01 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
4
|
H Donor
|
3
|
Log P
|
0.07
|
LOG S
|
-3.15
|
Polar Surface Area
|
78.01 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent