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Chemical ID: 5823387
Chemical ID:
5823387
Name [?]:
N-(4-azepan-1-ylcarbonyl-2-phenyl-pyrazol-3-yl)furan-2-carboxamide
SMILES [?]:
c1ccc(cc1)n2c(c(cn2)C(=O)N3CCCCCC3)NC(=O)c4ccco4
InChi [?]:
InChI=1/C21H22N4O3/c26-20(18-11-8-14-28-18)23-19-17(21(27)24-12-6-1-2-7-13-24)15-22-25(19)16-9-4-3-5-10-16/h3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:17,18,1,2,6,16,19,26,3,5,25,15,20,27,10,4,9,24,8,22,12,11,21,14,7,23,13,28/E:(1,2)(4,5)(6,7)(9,10)(12,13)/rA:28nCCCCCCNCCCNCONCCCCCCNCOCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s12;s14;s15;s16;s17;s18;s14s19;s8;s21;d22;s22;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N4O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4151 |
Area: | 571.468 |
Solvation: | -3.8716 |
Coulombic: | -51.8902 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 378.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.44 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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