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Chemical ID: 5885290
Chemical ID:
5885290
Name [?]:
N-[[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-pentyl-naphthalene-1-carboxamide
SMILES [?]:
CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C31H35ClN4O2/c1-5-6-11-19-35(30(38)24-16-12-14-22-13-7-8-15-23(22)24)21-29(37)33-28-20-27(31(2,3)4)34-36(28)26-18-10-9-17-25(26)32/h7-10,12-18,20H,5-6,11,19,21H2,1-4H3,(H,33,37)
InChi Info:
AuxInfo=1/1/N:1,24,25,26,2,3,37,36,19,18,4,31,38,32,35,30,20,17,5,12,7,33,34,29,21,16,13,11,8,27,23,22,10,14,6,15,9,28/E:(2,3,4)/rA:38nCCCCCNCCONCCCNNCCCCCCClCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s21;s13;s23;s23;s23;s6;d27;s27;s29;d30;s31;d32;d29s33;s34;d35;s36;s33d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H35ClN4O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.1918 |
Area: | 803.999 |
Solvation: | -3.9082 |
Coulombic: | -47.6171 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 531.088 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.64 |
LogP (Chemaxon): | 7.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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