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Chemical ID: 5884247
Chemical ID:
5884247
Name [?]:
N-[[2-(2,4-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C29H38N4O4/c1-20-12-13-24(21(2)16-20)33-26(18-25(31-33)29(3,4)5)30-27(34)19-32(14-9-15-36-6)28(35)22-10-8-11-23(17-22)37-7/h8,10-13,16-18H,9,14-15,19H2,1-7H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,8,15,16,17,27,37,32,24,31,33,3,4,23,25,7,35,11,21,2,6,30,34,5,12,10,19,28,14,18,13,22,9,20,29,26,36/E:(3,4,5)/rA:37nCCCCCCCCNCCCNCCCCNCOCNCCCOCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;s14;s14;s10;s18;d19;s19;s21;s22;s23;s24;s25;s26;s22;d28;s28;s30;d31;s32;d33;d30s34;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0344 |
Area: | 791.596 |
Solvation: | -6.75552 |
Coulombic: | -58.2445 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 506.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.58 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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