158876-66-5
7-(4-FLUOROPHENYL)-1,2,3,4-TETRAHYDRO-2-(OXOPHENYLACETYL)-8-(4-PYRIDINYL)-PYRAZOLO[5,1-C][1,2,4]TRIAZINE SULFATE
Name7-(4-FLUOROPHENYL)-1,2,3,4-TETRAHYDRO-2-(OXOPHENYLACETYL)-8-(4-PYRIDINYL)-PYRAZOLO[5,1-C][1,2,4]TRIAZINE SULFATE
FormulaC24 H18 F N5 O2 . H2 O4 S
1Identification
【Name】
7-(4-FLUOROPHENYL)-1,2,3,4-TETRAHYDRO-2-(OXOPHENYLACETYL)-8-(4-PYRIDINYL)-PYRAZOLO[5,1-C][1,2,4]TRIAZINE SULFATE
【CAS】
【MDL】
MFCD00932388
【English Synonyms】
【Formula】
C24 H18 F N5 O2 . H2 O4 S
【MolWeight】
525.515
【Inchi】
InChI=1S/C24H18FN5O2.H2O4S/c25-19-8-6-17(7-9-19)21-20(16-10-12-26-13-11-16)23-28-30(15-14-29(23)27-21)24(32)22(31)18-4-2-1-3-5-18;1-5(2,3)4/h1-13,28H,14-15H2;(H2,1,2,3,4)
【InChIKey】
InChIKey=KCPHXRBKBLJJJJ-UHFFFAOYSA-N
【SMILES】
c1ccc(cc1)C(=O)C(=O)N2CCn3c(c(c(n3)c4ccc(cc4)F)c5ccncc5)N2.OS(=O)(=O)O
【MOL File】
7-(4-FLUOROPHENYL)-1….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:7
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
7-(4-FLUOROPHENYL)-1,2,3,4-TETRAHYDRO-2-(OXOPHENYLACETYL)-8-(4-PYRIDINYL)-PYRAZOLO[5,1-C][1,2,4]TRIAZINE SULFATE.cml