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Chemical ID: 5996011
Chemical ID:
5996011
Name [?]:
N'-(2-furylmethyl)-N-(2-phenyl-5-tert-butyl-pyrazol-3-yl)-pentanediamide
SMILES [?]:
CC(C)(C)c1cc(n(n1)c2ccccc2)NC(=O)CCCC(=O)NCc3ccco3
InChi [?]:
InChI=1/C23H28N4O3/c1-23(2,3)19-15-20(27(26-19)17-9-5-4-6-10-17)25-22(29)13-7-12-21(28)24-16-18-11-8-14-30-18/h4-6,8-11,14-15H,7,12-13,16H2,1-3H3,(H,24,28)(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,4,13,12,14,20,28,11,15,27,21,19,29,6,25,10,26,5,7,22,17,2,24,16,9,8,23,18,30/E:(1,2,3)(5,6)(9,10)/rA:30nCCCCCCCNNCCCCCCNCOCCCCONCCCCCO/rB:s1;s2;s2;s2;s5;d6;s7;d5s8;s8;s10;d11;s12;d13;d10s14;s7;s16;d17;s17;s19;s20;s21;d22;s22;s24;s25;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8361 |
Area: | 685.31 |
Solvation: | -5.29663 |
Coulombic: | -51.9867 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 408.494 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.72 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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