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Chemical ID: 5881837
Chemical ID:
5881837
Name [?]:
N-[[2-(3,4-dichlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-isopropyl-naphthalene-2-carboxamide
SMILES [?]:
CC(C)N(CC(=O)Nc1cc(nn1c2ccc(c(c2)Cl)Cl)C(C)(C)C)C(=O)c3ccc4ccccc4c3
InChi [?]:
InChI=1/C29H30Cl2N4O2/c1-18(2)34(28(37)21-11-10-19-8-6-7-9-20(19)14-21)17-27(36)32-26-16-25(29(3,4)5)33-35(26)22-12-13-23(30)24(31)15-22/h6-16,18H,17H2,1-5H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,3,23,24,25,33,34,32,35,30,29,15,16,37,19,10,5,2,31,36,28,14,17,18,11,9,6,26,22,21,20,8,12,4,13,7,27/E:(1,2)(3,4,5)/rA:37nCCCNCCONCCCNNCCCCCCClClCCCCCOCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s18;s17;s11;s22;s22;s22;s4;d26;s26;s28;d29;s30;s31;d32;s33;d34;d31s35;d28s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30Cl2N4O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.9228 |
Area: | 753.407 |
Solvation: | -3.91232 |
Coulombic: | -45.9646 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 537.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.22 |
LogP (Chemaxon): | 6.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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