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Chemical ID: 5880985
Chemical ID:
5880985
Name [?]:
2-[butyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)Nc3cc(cc(c3)OC)OC
InChi [?]:
InChI=1/C29H39N5O4/c1-8-9-14-33(28(36)30-21-15-22(37-6)17-23(16-21)38-7)19-27(35)31-26-18-25(29(3,4)5)32-34(26)24-13-11-10-12-20(24)2/h10-13,15-18H,8-9,14,19H2,1-7H3,(H,30,36)(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,21,23,24,25,36,38,2,3,18,17,19,16,4,34,30,32,11,6,20,29,33,31,15,12,10,7,26,22,28,9,13,5,14,8,27,35,37/E:(3,4,5)(6,7)(15,16)(22,23)(37,38)/rA:38nCCCCNCCONCCCNNCCCCCCCCCCCCONCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s12;s22;s22;s22;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s33;s35;s31;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H39N5O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8809 |
Area: | 818.648 |
Solvation: | -6.5853 |
Coulombic: | -70.1847 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 521.651 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.73 |
LogP (Chemaxon): | 5.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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