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Chemical ID: 5885896
Chemical ID:
5885896
Name [?]:
N-isopropyl-N-[[5-methyl-2-(o-tolyl)-4-phenyl-pyrazol-3-yl]carbamoylmethyl]-4-tert-butyl-benzamide
SMILES [?]:
Cc1ccccc1n2c(c(c(n2)C)c3ccccc3)NC(=O)CN(C(C)C)C(=O)c4ccc(cc4)C(C)(C)C
InChi [?]:
InChI=1/C33H38N4O2/c1-22(2)36(32(39)26-17-19-27(20-18-26)33(5,6)7)21-29(38)34-31-30(25-14-9-8-10-15-25)24(4)35-37(31)28-16-12-11-13-23(28)3/h8-20,22H,21H2,1-7H3,(H,34,38)
InChi Info:
AuxInfo=1/1/N:26,27,1,13,37,38,39,17,16,18,4,5,3,15,19,6,31,35,32,34,23,25,2,11,14,30,33,7,21,10,9,28,36,20,12,24,8,22,29/E:(1,2)(5,6,7)(9,10)(14,15)(17,18)(19,20)/rA:39nCCCCCCCNCCCNCCCCCCCNCOCNCCCCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s11;s10;s14;d15;s16;d17;d14s18;s9;s20;d21;s21;s23;s24;s25;s25;s24;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H38N4O2 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4851 |
Area: | 766.693 |
Solvation: | -4.6822 |
Coulombic: | -46.1249 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 522.681 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.87 |
LogP (Chemaxon): | 6.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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