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Chemical ID: 5881049
Chemical ID:
5881049
Name [?]:
N-butyl-4-ethyl-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)c3ccc(cc3)CC
InChi [?]:
InChI=1/C29H38N4O2/c1-7-9-18-32(28(35)23-16-14-22(8-2)15-17-23)20-27(34)30-26-19-25(29(4,5)6)31-33(26)24-13-11-10-12-21(24)3/h10-17,19H,7-9,18,20H2,1-6H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,35,21,23,24,25,2,34,3,18,17,19,16,30,32,29,33,4,11,6,20,31,28,15,12,10,7,26,22,9,13,5,14,8,27/E:(4,5,6)(14,15)(16,17)/rA:35nCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s12;s22;s22;s22;s5;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.4052 |
Area: | 760.799 |
Solvation: | -3.61481 |
Coulombic: | -46.1023 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 474.638 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.31 |
LogP (Chemaxon): | 6.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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