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Chemical ID: 5885071
Chemical ID:
5885071
Name [?]:
2-[(2-benzyloxyacetyl)-pentyl-amino]-N-[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)COCc3ccccc3
InChi [?]:
InChI=1/C30H40N4O3/c1-6-7-13-18-33(29(36)22-37-21-24-15-9-8-10-16-24)20-28(35)31-27-19-26(30(3,4)5)32-34(27)25-17-12-11-14-23(25)2/h8-12,14-17,19H,6-7,13,18,20-22H2,1-5H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,22,24,25,26,2,3,35,34,36,19,18,4,20,33,37,17,5,12,7,31,29,21,32,16,13,11,8,27,23,10,14,6,15,9,28,30/E:(3,4,5)(9,10)(15,16)/rA:37nCCCCCNCCONCCCNNCCCCCCCCCCCCOCOCCCCCCC/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;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2419 |
Area: | 829.425 |
Solvation: | -6.49374 |
Coulombic: | -52.5491 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 504.664 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.45 |
LogP (Chemaxon): | 6.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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