ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5884133

Cc1ccc(cc1)C(=O)N(Cc2ccco2)CC(=O)Nc3cc(nn3c4ccc(cc4C)C)C(C)(C)C

Chemical ID:

5884133

Name [?]:

N-[[2-(2,4-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-(2-furylmethyl)-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)N(Cc2ccco2)CC(=O)Nc3cc(nn3c4ccc(cc4C)C)C(C)(C)C

InChi [?]:

InChI=1/C30H34N4O3/c1-20-9-12-23(13-10-20)29(36)33(18-24-8-7-15-37-24)19-28(35)31-27-17-26(30(4,5)6)32-34(27)25-14-11-21(2)16-22(25)3/h7-17H,18-19H2,1-6H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,33,32,35,36,37,14,13,3,7,28,4,6,27,15,30,22,11,17,2,29,31,5,12,26,23,21,18,8,34,20,24,10,25,19,9,16/E:(4,5,6)(9,10)(12,13)/rA:37nCCCCCCCCONCCCCCOCCONCCCNNCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;s12s15;s10;s17;d18;s18;s20;d21;s22;d23;s21s24;s25;s26;d27;s28;d29;d26s30;s31;s29;s23;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₄N₄O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5434
Area:	761.973
Solvation:	-5.50593
Coulombic:	-50.5705

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	498.616
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.34
LogP (Chemaxon):	6.32

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