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Chemical ID: 5886734
Chemical ID:
5886734
Name [?]:
N-[[2-(2,3-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-isopropyl-naphthalene-1-carboxamide
SMILES [?]:
Cc1cccc(c1C)n2c(cc(n2)C(C)(C)C)NC(=O)CN(C(C)C)C(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C31H36N4O2/c1-20(2)34(30(37)25-16-11-14-23-13-8-9-15-24(23)25)19-29(36)32-28-18-27(31(5,6)7)33-35(28)26-17-10-12-21(3)22(26)4/h8-18,20H,19H2,1-7H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:24,25,1,8,15,16,17,36,35,4,30,3,37,31,34,29,5,11,21,23,2,7,32,33,28,6,12,10,19,26,14,18,13,22,9,20,27/E:(1,2)(5,6,7)/rA:37nCCCCCCCCNCCCNCCCCNCOCNCCCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s11;s9d12;s12;s14;s14;s14;s10;s18;d19;s19;s21;s22;s23;s23;s22;d26;s26;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H36N4O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5226 |
Area: | 739.028 |
Solvation: | -3.95306 |
Coulombic: | -45.5986 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 496.643 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.64 |
LogP (Chemaxon): | 6.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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