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Chemical ID: 5882068
Chemical ID:
5882068
Name [?]:
N-ethyl-4-hexyl-N-[(2-phenyl-5-tert-butyl-pyrazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCCCCCc1ccc(cc1)C(=O)N(CC)CC(=O)Nc2cc(nn2c3ccccc3)C(C)(C)C
InChi [?]:
InChI=1/C30H40N4O2/c1-6-8-9-11-14-23-17-19-24(20-18-23)29(36)33(7-2)22-28(35)31-27-21-26(30(3,4)5)32-34(27)25-15-12-10-13-16-25/h10,12-13,15-21H,6-9,11,14,22H2,1-5H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,17,34,35,36,2,16,3,4,30,5,29,31,6,28,32,8,12,9,11,23,18,7,10,27,24,22,19,13,33,21,25,15,26,20,14/E:(3,4,5)(12,13)(15,16)(17,18)(19,20)/rA:36nCCCCCCCCCCCCCONCCCCONCCCNNCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s15;s18;d19;s19;s21;d22;s23;d24;s22s25;s26;s27;d28;s29;d30;d27s31;s24;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N4O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.1942 |
Area: | 798.946 |
Solvation: | -3.77943 |
Coulombic: | -46.5784 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 488.664 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.43 |
LogP (Chemaxon): | 6.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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