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Chemical ID: 5885365
Chemical ID:
5885365
Name [?]:
2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCc1ccccc1NC(=O)N(CCOC)CC(=O)Nc2cc(nn2c3cccc(c3)C)C(C)(C)C
InChi [?]:
InChI=1/C28H37N5O3/c1-7-21-12-8-9-14-23(21)29-27(35)32(15-16-36-6)19-26(34)30-25-18-24(28(3,4)5)31-33(25)22-13-10-11-20(2)17-22/h8-14,17-18H,7,15-16,19H2,1-6H3,(H,29,35)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,32,34,35,36,16,2,5,6,28,29,4,27,7,13,14,31,22,17,30,3,26,8,23,21,18,10,33,9,20,24,12,25,19,11,15/E:(3,4,5)/rA:36nCCCCCCCCNCONCCOCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s12;s17;d18;s18;s20;d21;s22;d23;s21s24;s25;s26;d27;s28;d29;d26s30;s30;s23;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N5O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2261 |
Area: | 776.997 |
Solvation: | -5.19883 |
Coulombic: | -65.0454 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 491.625 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.26 |
LogP (Chemaxon): | 5.12 |
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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