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Chemical ID: 5882014
Chemical ID:
5882014
Name [?]:
N-isobutyl-N-[(2-phenyl-5-tert-butyl-pyrazol-3-yl)carbamoylmethyl]-4-tert-butyl-benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C30H40N4O2/c1-21(2)19-33(28(36)22-14-16-23(17-15-22)29(3,4)5)20-27(35)31-26-18-25(30(6,7)8)32-34(26)24-12-10-9-11-13-24/h9-18,21H,19-20H2,1-8H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,3,34,35,36,22,23,24,18,17,19,16,20,28,32,29,31,11,4,6,2,27,30,15,12,10,7,25,33,21,9,13,5,14,8,26/E:(1,2)(3,4,5)(6,7,8)(10,11)(12,13)(14,15)(16,17)/rA:36nCCCCNCCONCCCNNCCCCCCCCCCCOCCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s12;s21;s21;s21;s5;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N4O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.3644 |
Area: | 763.161 |
Solvation: | -3.71462 |
Coulombic: | -46.5815 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 488.664 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.73 |
LogP (Chemaxon): | 7.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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