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Chemical ID: 5883165
Chemical ID:
5883165
Name [?]:
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C28H37N5O3/c1-7-8-17-32(27(35)29-21-11-15-23(36-6)16-12-21)19-26(34)30-25-18-24(28(3,4)5)31-33(25)22-13-9-20(2)10-14-22/h9-16,18H,7-8,17,19H2,1-6H3,(H,29,35)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,21,23,24,25,36,2,3,17,19,30,34,16,20,31,33,4,11,6,18,29,15,32,12,10,7,26,22,28,9,13,5,14,8,27,35/E:(3,4,5)(9,10)(11,12)(13,14)(15,16)/rA:36nCCCCNCCONCCCNNCCCCCCCCCCCCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s22;s22;s22;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N5O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6583 |
Area: | 793.063 |
Solvation: | -5.16825 |
Coulombic: | -64.1032 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 491.625 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.02 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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