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Chemical ID: 5886693
Chemical ID:
5886693
Name [?]:
N-isopropyl-N-[[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]naphthalene-2-carboxamide
SMILES [?]:
CC(C)N(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3ccc4ccccc4c3
InChi [?]:
InChI=1/C30H34N4O3/c1-20(2)33(29(36)23-12-11-21-9-7-8-10-22(21)17-23)19-28(35)31-27-18-26(30(3,4)5)32-34(27)24-13-15-25(37-6)16-14-24/h7-18,20H,19H2,1-6H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,3,23,24,25,21,33,34,32,35,30,29,15,19,16,18,37,10,5,2,31,36,28,14,17,11,9,6,26,22,8,12,4,13,7,27,20/E:(1,2)(3,4,5)(13,14)(15,16)/rA:37nCCCNCCONCCCNNCCCCCCOCCCCCCOCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s11;s22;s22;s22;s4;d26;s26;s28;d29;s30;s31;d32;s33;d34;d31s35;d28s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0515 |
Area: | 727.676 |
Solvation: | -5.14044 |
Coulombic: | -52.1761 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.616 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.89 |
LogP (Chemaxon): | 5.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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