-
2-{5-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
-
ChemBase ID:
321227
-
Molecular Formular:
C18H19N5O3
-
Molecular Mass:
353.37516
-
Monoisotopic Mass:
353.14878949
-
SMILES and InChIs
SMILES:
c1(C(=O)N2Cc3c(C2)cnn3CCO)c(n[nH]c1)c1cc(OC)ccc1
Canonical SMILES:
OCCn1ncc2c1CN(C2)C(=O)c1c[nH]nc1c1cccc(c1)OC
InChI:
InChI=1S/C18H19N5O3/c1-26-14-4-2-3-12(7-14)17-15(9-19-21-17)18(25)22-10-13-8-20-23(5-6-24)16(13)11-22/h2-4,7-9,24H,5-6,10-11H2,1H3,(H,19,21)
InChIKey:
HFRRONFTPDBLPK-UHFFFAOYSA-N
-
Cite this record
CBID:321227 http://www.chembase.cn/molecule-321227.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
2-{5-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
|
|
|
IUPAC Traditional name
|
2-{5-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
|
|
|
Synonyms
|
2-[5-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
10.558465
|
H Acceptors
|
5
|
H Donor
|
2
|
LogD (pH = 5.5)
|
0.58420795
|
LogD (pH = 7.4)
|
0.5839861
|
Log P
|
0.5842863
|
Molar Refractivity
|
108.085 cm3
|
Polarizability
|
37.025246 Å3
|
Polar Surface Area
|
96.27 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
5
|
H Donor
|
2
|
Log P
|
-0.96
|
LOG S
|
-2.27
|
Polar Surface Area
|
96.27 Å2
|
Rotatable Bonds
|
5
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent