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Chemical ID: 5884922
Chemical ID:
5884922
Name [?]:
4-butyl-N-isopentyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2cc(nn2c3cccc(c3)C)C(C)(C)C
InChi [?]:
InChI=1/C32H44N4O2/c1-8-9-12-25-14-16-26(17-15-25)31(38)35(19-18-23(2)3)22-30(37)33-29-21-28(32(5,6)7)34-36(29)27-13-10-11-24(4)20-27/h10-11,13-17,20-21,23H,8-9,12,18-19,22H2,1-7H3,(H,33,37)
InChi Info:
AuxInfo=1/1/N:1,17,18,34,36,37,38,2,3,30,31,4,29,6,10,7,9,15,14,33,24,19,16,32,5,8,28,25,23,20,11,35,22,26,13,27,21,12/E:(2,3)(5,6,7)(14,15)(16,17)/rA:38nCCCCCCCCCCCONCCCCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s16;s13;s19;d20;s20;s22;d23;s24;d25;s23s26;s27;s28;d29;s30;d31;d28s32;s32;s25;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H44N4O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 17.2638 |
Area: | 841.03 |
Solvation: | -3.76191 |
Coulombic: | -46.7416 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 516.718 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 8.16 |
LogP (Chemaxon): | 7.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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