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Chemical ID: 5882536
Chemical ID:
5882536
Name [?]:
N-[[2-(2,4-dimethylphenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]-N-isobutyl-4-tert-butyl-benzamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C34H40N4O2/c1-23(2)21-37(33(40)27-14-16-28(17-15-27)34(5,6)7)22-32(39)35-31-20-29(26-11-9-8-10-12-26)36-38(31)30-18-13-24(3)19-25(30)4/h8-20,23H,21-22H2,1-7H3,(H,35,39)
InChi Info:
AuxInfo=1/1/N:27,28,1,8,38,39,40,17,16,18,15,19,3,32,36,33,35,4,7,11,25,23,26,2,6,14,31,34,12,5,10,21,29,37,20,13,24,9,22,30/E:(1,2)(5,6,7)(9,10)(11,12)(14,15)(16,17)/rA:40nCCCCCCCCNCCCNCCCCCCNCOCNCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s10;s20;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C34H40N4O2 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.8342 |
Area: | 824.711 |
Solvation: | -3.78358 |
Coulombic: | -47.7038 |
Bond Count [?]
All: | 43 |
Single: | 30 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 536.707 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 8.36 |
LogP (Chemaxon): | 8.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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