ChemDB: Chemical Search
Download
Chemical ID: 5885091
Chemical ID:
5885091
Name [?]:
4-butyl-N-(3-methoxypropyl)-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CCCOC)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C
InChi [?]:
InChI=1/C31H42N4O3/c1-7-8-13-24-15-17-25(18-16-24)30(37)34(19-11-20-38-6)22-29(36)32-28-21-27(31(3,4)5)33-35(28)26-14-10-9-12-23(26)2/h9-10,12,14-18,21H,7-8,11,13,19-20,22H2,1-6H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,34,36,37,38,18,2,3,31,30,15,32,4,29,6,10,7,9,14,16,24,19,33,5,8,28,25,23,20,11,35,22,26,13,27,21,12,17/E:(3,4,5)(15,16)(17,18)/rA:38nCCCCCCCCCCCONCCCOCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s17;s13;s19;d20;s20;s22;d23;s24;d25;s23s26;s27;s28;d29;s30;d31;d28s32;s33;s25;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N4O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.5129 |
Area: | 831.924 |
Solvation: | -5.28522 |
Coulombic: | -53.3281 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 518.69 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.26 |
LogP (Chemaxon): | 6.21 |
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 |
---|