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Chemical ID: 5884933

CCCCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

5884933

Name [?]:

N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-pentyl-4-tert-butyl-benzamide

SMILES [?]:

CCCCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C32H44N4O2/c1-9-10-11-19-35(30(38)24-15-17-25(18-16-24)31(3,4)5)22-29(37)33-28-21-27(32(6,7)8)34-36(28)26-14-12-13-23(2)20-26/h12-18,20-21H,9-11,19,22H2,1-8H3,(H,33,37)

InChi Info:

AuxInfo=1/1/N:1,22,36,37,38,24,25,26,2,3,4,18,19,17,30,34,31,33,5,21,12,7,20,29,32,16,13,11,8,27,35,23,10,14,6,15,9,28/E:(3,4,5)(6,7,8)(15,16)(17,18)/rA:38nCCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s20;s13;s23;s23;s23;s6;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₄₄N₄O₂
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	16.9103
Area:	826.358
Solvation:	-3.74861
Coulombic:	-46.6905

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	516.718
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	8.0
LogP (Chemaxon):	7.9

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value