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Chemical ID: 5882481
Chemical ID:
5882481
Name [?]:
N-butyl-N-[[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]naphthalene-1-carboxamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C31H36N4O3/c1-6-7-19-34(30(37)26-14-10-12-22-11-8-9-13-25(22)26)21-29(36)32-28-20-27(31(2,3)4)33-35(28)23-15-17-24(38-5)18-16-23/h8-18,20H,6-7,19,21H2,1-5H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,24,25,26,22,2,3,37,36,31,38,32,35,30,16,20,17,19,4,11,6,33,15,18,34,29,12,10,7,27,23,9,13,5,14,8,28,21/E:(2,3,4)(15,16)(17,18)/rA:38nCCCCNCCONCCCNNCCCCCCOCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s12;s23;s23;s23;s5;d27;s27;s29;d30;s31;d32;d29s33;s34;d35;s36;s33d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H36N4O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7599 |
Area: | 791.589 |
Solvation: | -5.02982 |
Coulombic: | -53.2304 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 512.643 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.36 |
LogP (Chemaxon): | 6.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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