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Chemical ID: 5885153
Chemical ID:
5885153
Name [?]:
4-ethyl-N-isobutyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3cccc(c3)C)C(C)(C)C
InChi [?]:
InChI=1/C29H38N4O2/c1-8-22-12-14-23(15-13-22)28(35)32(18-20(2)3)19-27(34)30-26-17-25(29(5,6)7)31-33(26)24-11-9-10-21(4)16-24/h9-17,20H,8,18-19H2,1-7H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,14,15,31,33,34,35,2,27,28,26,4,8,5,7,30,21,12,16,13,29,3,6,25,22,20,17,9,32,19,23,11,24,18,10/E:(2,3)(5,6,7)(12,13)(14,15)/rA:35nCCCCCCCCCONCCCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s13;s11;s16;d17;s17;s19;d20;s21;d22;s20s23;s24;s25;d26;s27;d28;d25s29;s29;s22;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1623 |
Area: | 756.797 |
Solvation: | -3.75764 |
Coulombic: | -45.8163 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 474.638 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.25 |
LogP (Chemaxon): | 6.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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