-
4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride
-
ChemBase ID:
164639
-
Molecular Formular:
C17H19ClN4O4S
-
Molecular Mass:
410.87516
-
Monoisotopic Mass:
410.08155379
-
SMILES and InChIs
SMILES:
c1(ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC)S(=O)(=O)Cl
Canonical SMILES:
CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)Cl)C
InChI:
InChI=1S/C17H19ClN4O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,23)
InChIKey:
RVVOSOSBFSYZDM-UHFFFAOYSA-N
-
Cite this record
CBID:164639 http://www.chembase.cn/molecule-164639.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonyl chloride
|
|
|
IUPAC Traditional name
|
4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonyl chloride
|
|
|
Synonyms
|
3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxy-benzenesulfonyl Chloride
|
5-(5-Chlorosulfonyl-2-ethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
|
4-Ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl chloride
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
8.979747
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
2.397263
|
LogD (pH = 7.4)
|
2.3874102
|
Log P
|
2.3973906
|
Molar Refractivity
|
116.0667 cm3
|
Polarizability
|
39.111336 Å3
|
Polar Surface Area
|
102.65 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Ohmori, J., et al.: J. Med. Chem., 39, 3971 (1996)
- • Truss, M., et al.: Drugs Today, 34, 805 (1996)
- • Mesaik, M., et al.: Bioorg. Med. Chem., 12, 2049 (1996)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent