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Chemical ID: 5880705
Chemical ID:
5880705
Name [?]:
2-(1-adamantylcarbamoyl-propyl-amino)-N-[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)NC34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C29H40ClN5O2/c1-5-10-34(27(37)32-29-15-19-11-20(16-29)13-21(12-19)17-29)18-26(36)31-25-14-24(28(2,3)4)33-35(25)23-9-7-6-8-22(23)30/h6-9,14,19-21H,5,10-13,15-18H2,1-4H3,(H,31,36)(H,32,37)
InChi Info:
AuxInfo=1/1/N:1,22,23,24,2,17,16,18,15,3,31,34,36,10,33,29,37,5,32,30,35,19,14,11,9,6,25,21,28,20,8,27,12,4,13,7,26/E:(2,3,4)(11,12,13)(15,16,17)(19,20,21)/rA:37nCCCNCCONCCCNNCCCCCCClCCCCCONCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s19;s11;s21;s21;s21;s4;d25;s25;s27;s28;s29;s30;s31;s28s32;s32;s34;s30s35;s28s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H40ClN5O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.3926 |
Area: | 766.177 |
Solvation: | -3.76182 |
Coulombic: | -58.2766 |
Bond Count [?]
All: | 41 |
Single: | 34 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 526.113 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 6.03 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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