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Chemical ID: 5885130
Chemical ID:
5885130
Name [?]:
N-[[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-2-methoxy-N-(3-methoxypropyl)benzamide
SMILES [?]:
CC(C)(C)c1cc(n(n1)c2ccccc2Cl)NC(=O)CN(CCCOC)C(=O)c3ccccc3OC
InChi [?]:
InChI=1/C27H33ClN4O4/c1-27(2,3)23-17-24(32(30-23)21-13-8-7-12-20(21)28)29-25(33)18-31(15-10-16-35-4)26(34)19-11-6-9-14-22(19)36-5/h6-9,11-14,17H,10,15-16,18H2,1-5H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,3,4,26,36,31,13,12,32,23,30,14,11,33,22,24,6,20,29,15,10,34,5,7,18,27,2,16,17,9,21,8,19,28,25,35/E:(1,2,3)/rA:36nCCCCCCCNNCCCCCCClNCOCNCCCOCCOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d5s8;s8;s10;d11;s12;d13;d10s14;s15;s7;s17;d18;s18;s20;s21;s22;s23;s24;s25;s21;d27;s27;s29;d30;s31;d32;d29s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33ClN4O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5498 |
Area: | 777.866 |
Solvation: | -7.89685 |
Coulombic: | -58.0373 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 513.028 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.54 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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