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Chemical ID: 5881441
Chemical ID:
5881441
Name [?]:
N-isobutyl-2,4-dimethoxy-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CC(C)C)C(=O)c3ccc(cc3OC)OC
InChi [?]:
InChI=1/C29H38N4O4/c1-19(2)17-32(28(35)22-14-13-21(36-7)15-24(22)37-8)18-27(34)30-26-16-25(29(4,5)6)31-33(26)23-12-10-9-11-20(23)3/h9-16,19H,17-18H2,1-8H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:24,25,1,14,15,16,37,35,4,5,3,6,30,29,32,10,22,20,23,2,31,28,7,33,11,9,18,26,13,17,12,21,8,19,27,36,34/E:(1,2)(4,5,6)/rA:37nCCCCCCCNCCCNCCCCNCOCNCCCCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s23;s21;d26;s26;s28;d29;s30;d31;d28s32;s33;s34;s31;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0982 |
Area: | 762.933 |
Solvation: | -6.97513 |
Coulombic: | -56.9359 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 506.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.96 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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