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Chemical ID: 5882375
Chemical ID:
5882375
Name [?]:
N-butyl-3,5-dimethoxy-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3cc(cc(c3)OC)OC
InChi [?]:
InChI=1/C29H38N4O4/c1-8-9-14-32(28(35)21-15-23(36-6)17-24(16-21)37-7)19-27(34)30-26-18-25(29(3,4)5)31-33(26)22-12-10-20(2)11-13-22/h10-13,15-18H,8-9,14,19H2,1-7H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,21,23,24,25,35,37,2,3,17,19,16,20,4,33,29,31,11,6,18,28,15,32,30,12,10,7,26,22,9,13,5,14,8,27,34,36/E:(3,4,5)(6,7)(10,11)(12,13)(15,16)(23,24)(36,37)/rA:37nCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s22;s22;s22;s5;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s30;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0065 |
Area: | 780.329 |
Solvation: | -6.50176 |
Coulombic: | -57.2718 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 506.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.45 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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