ChemDB: Chemical Search
Download
Chemical ID: 5883984
Chemical ID:
5883984
Name [?]:
N-isobutyl-3-methoxy-N-[[5-methyl-4-phenyl-2-(p-tolyl)pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
Cc1ccc(cc1)n2c(c(c(n2)C)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C31H34N4O3/c1-21(2)19-34(31(37)25-12-9-13-27(18-25)38-5)20-28(36)32-30-29(24-10-7-6-8-11-24)23(4)33-35(30)26-16-14-22(3)15-17-26/h6-18,21H,19-20H2,1-5H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:27,28,1,13,38,17,16,18,33,15,19,32,34,3,7,4,6,36,25,23,26,2,11,14,31,5,35,21,10,9,29,20,12,24,8,22,30,37/E:(1,2)(7,8)(10,11)(14,15)(16,17)/rA:38nCCCCCCCNCCCNCCCCCCCNCOCNCCCCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s10;s14;d15;s16;d17;d14s18;s9;s20;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;d32;s33;d34;d31s35;s35;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N4O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5983 |
Area: | 712.929 |
Solvation: | -6.22492 |
Coulombic: | -51.2922 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 510.627 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.37 |
LogP (Chemaxon): | 5.45 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|