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Chemical ID: 5882384
Chemical ID:
5882384
Name [?]:
N,4-dibutyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCCC)CC(=O)Nc2cc(nn2c3ccc(cc3)C)C(C)(C)C
InChi [?]:
InChI=1/C31H42N4O2/c1-7-9-11-24-14-16-25(17-15-24)30(37)34(20-10-8-2)22-29(36)32-28-21-27(31(4,5)6)33-35(28)26-18-12-23(3)13-19-26/h12-19,21H,7-11,20,22H2,1-6H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,17,33,35,36,37,2,16,3,15,4,29,31,6,10,7,9,28,32,14,23,18,30,5,8,27,24,22,19,11,34,21,25,13,26,20,12/E:(4,5,6)(12,13)(14,15)(16,17)(18,19)/rA:37nCCCCCCCCCCCONCCCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s13;s18;d19;s19;s21;d22;s23;d24;s22s25;s26;s27;d28;s29;d30;d27s31;s30;s24;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N4O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.7754 |
Area: | 822.217 |
Solvation: | -3.77999 |
Coulombic: | -46.4475 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 502.691 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.66 |
LogP (Chemaxon): | 7.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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