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Chemical ID: 5885169
Chemical ID:
5885169
Name [?]:
2-methyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)c3ccccc3C
InChi [?]:
InChI=1/C27H34N4O2/c1-7-15-30(26(33)22-14-9-8-12-20(22)3)18-25(32)28-24-17-23(27(4,5)6)29-31(24)21-13-10-11-19(2)16-21/h8-14,16-17H,7,15,18H2,1-6H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,20,33,22,23,24,2,30,29,16,17,31,15,28,3,19,10,5,18,32,14,27,11,9,6,25,21,8,12,4,13,7,26/E:(4,5,6)/rA:33nCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s18;s11;s21;s21;s21;s4;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2117 |
Area: | 712.24 |
Solvation: | -3.59429 |
Coulombic: | -45.7222 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 446.585 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.94 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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