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Chemical ID: 5882496
Chemical ID:
5882496
Name [?]:
N-butyl-2-methoxy-N-[[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3ccccc3OC
InChi [?]:
InChI=1/C28H36N4O4/c1-7-8-17-31(27(34)22-11-9-10-12-23(22)36-6)19-26(33)29-25-18-24(28(2,3)4)30-32(25)20-13-15-21(35-5)16-14-20/h9-16,18H,7-8,17,19H2,1-6H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,24,25,26,22,36,2,3,31,32,30,33,16,20,17,19,4,11,6,15,18,29,34,12,10,7,27,23,9,13,5,14,8,28,21,35/E:(2,3,4)(13,14)(15,16)/rA:36nCCCCNCCONCCCNNCCCCCCOCCCCCCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s12;s23;s23;s23;s5;d27;s27;s29;d30;s31;d32;d29s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N4O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8705 |
Area: | 769.673 |
Solvation: | -7.37132 |
Coulombic: | -57.2988 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 492.61 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.01 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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