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Chemical ID: 5883933
Chemical ID:
5883933
Name [?]:
N-[[2-(2,4-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-isobutyl-3-methoxy-benzamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CC(C)C)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C29H38N4O3/c1-19(2)17-32(28(35)22-10-9-11-23(15-22)36-8)18-27(34)30-26-16-25(29(5,6)7)31-33(26)24-13-12-20(3)14-21(24)4/h9-16,19H,17-18H2,1-8H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:25,26,1,8,15,16,17,36,31,30,32,3,4,7,34,11,23,21,24,2,6,29,33,5,12,10,19,27,14,18,13,22,9,20,28,35/E:(1,2)(5,6,7)/rA:36nCCCCCCCCNCCCNCCCCNCOCNCCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;s14;s14;s10;s18;d19;s19;s21;s22;s23;s24;s24;s22;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7289 |
Area: | 758.351 |
Solvation: | -5.22989 |
Coulombic: | -51.1319 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 490.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.49 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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