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Chemical ID: 4507607
Chemical ID:
4507607
Name [?]:
N-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-methanimine
SMILES [?]:
Cc1c(c(n(n1)c2ccccc2)C)C=NN3CCN(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C23H27N5/c1-19-23(20(2)28(25-19)22-11-7-4-8-12-22)17-24-27-15-13-26(14-16-27)18-21-9-5-3-6-10-21/h3-12,17H,13-16,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,26,10,25,27,9,11,24,28,8,12,18,20,17,21,14,22,2,4,23,7,3,15,6,19,16,5/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28nCCCCNNCCCCCCCCNNCCNCCCCCCCCC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s3;w14;s15;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4191 |
Area: | 594.48 |
Solvation: | -3.44295 |
Coulombic: | -15.3242 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 373.494 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.97 |
LogP (Chemaxon): | 3.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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