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Chemical ID: 5885184
Chemical ID:
5885184
Name [?]:
2-methoxy-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)c3ccccc3OC
InChi [?]:
InChI=1/C27H34N4O3/c1-7-15-30(26(33)21-13-8-9-14-22(21)34-6)18-25(32)28-24-17-23(27(3,4)5)29-31(24)20-12-10-11-19(2)16-20/h8-14,16-17H,7,15,18H2,1-6H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,20,22,23,24,34,2,29,30,16,17,15,28,31,3,19,10,5,18,14,27,32,11,9,6,25,21,8,12,4,13,7,26,33/E:(3,4,5)/rA:34nCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCOC/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;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0919 |
Area: | 729.092 |
Solvation: | -6.1354 |
Coulombic: | -50.6245 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 462.584 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.96 |
LogP (Chemaxon): | 5.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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