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Chemical ID: 5880694
Chemical ID:
5880694
Name [?]:
N-butyl-3-cyclopentyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]propanamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)CCC3CCCC3
InChi [?]:
InChI=1/C28H42N4O2/c1-6-7-17-31(27(34)16-15-22-12-8-9-13-22)20-26(33)29-25-19-24(28(3,4)5)30-32(25)23-14-10-11-21(2)18-23/h10-11,14,18-19,22H,6-9,12-13,15-17,20H2,1-5H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,21,23,24,25,2,3,32,33,17,18,31,34,16,29,28,4,20,11,6,19,30,15,12,10,7,26,22,9,13,5,14,8,27/E:(3,4,5)(8,9)(12,13)/rA:34nCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s19;s12;s22;s22;s22;s5;d26;s26;s28;s29;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H42N4O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.6707 |
Area: | 778.079 |
Solvation: | -3.78125 |
Coulombic: | -43.7281 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 466.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.6 |
LogP (Chemaxon): | 6.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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