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Chemical ID: 7206444
Chemical ID:
7206444
Name [?]:
5-[(4-chloro-3,5-dimethyl-pyrazol-1-yl)methyl]-N-(1-ethylbenzoimidazol-2-yl)-furan-2-carboxamide
SMILES [?]:
CCn1c2ccccc2nc1NC(=O)c3ccc(o3)Cn4c(c(c(n4)C)Cl)C
InChi [?]:
InChI=1/C20H20ClN5O2/c1-4-25-16-8-6-5-7-15(16)22-20(25)23-19(27)17-10-9-14(28-17)11-26-13(3)18(21)12(2)24-26/h5-10H,4,11H2,1-3H3,(H,22,23,27)
InChi Info:
AuxInfo=1/1/N:1,26,28,2,7,6,8,5,17,16,20,24,22,18,9,4,15,23,13,11,27,10,12,25,3,21,14,19/rA:28nCCNCCCCCCNCNCOCCCCOCNCCCNCClC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3d10;s11;s12;d13;s13;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;s21d24;s24;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20ClN5O2 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3542 |
Area: | 623.549 |
Solvation: | -4.23458 |
Coulombic: | -46.5161 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.858 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.42 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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