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Chemical ID: 6337828
Chemical ID:
6337828
Name [?]:
2-cyano-N-cycloheptyl-3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-prop-2-enamide
SMILES [?]:
COc1ccc(cc1OC)c2c(c[nH]n2)C=C(C#N)C(=O)NC3CCCCCC3
InChi [?]:
InChI=1/C22H26N4O3/c1-28-19-10-9-15(12-20(19)29-2)21-17(14-24-26-21)11-16(13-23)22(27)25-18-7-5-3-4-6-8-18/h9-12,14,18H,3-8H2,1-2H3,(H,24,26)(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,10,26,27,25,28,24,29,5,4,16,7,18,13,6,17,12,23,3,8,11,20,19,14,22,15,21,2,9/E:(3,4)(5,6)(7,8)/rA:29nCOCCCCCCOCCCCNNCCCNCONCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s13;d11s14;s12;w16;s17;t18;s17;d20;s20;s22;s23;s24;s25;s26;s27;s23s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.59403 |
Area: | 630.695 |
Solvation: | -6.17333 |
Coulombic: | -49.0097 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.85 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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