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Chemical ID: 5885056

CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

5885056

Name [?]:

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

SMILES [?]:

CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C32H44N4O2/c1-9-10-13-20-35(30(38)24-16-18-25(19-17-24)31(3,4)5)22-29(37)33-28-21-27(32(6,7)8)34-36(28)26-15-12-11-14-23(26)2/h11-12,14-19,21H,9-10,13,20,22H2,1-8H3,(H,33,37)

InChi Info:

AuxInfo=1/1/N:1,22,36,37,38,24,25,26,2,3,19,18,4,20,17,30,34,31,33,5,12,7,21,29,32,16,13,11,8,27,35,23,10,14,6,15,9,28/E:(3,4,5)(6,7,8)(16,17)(18,19)/rA:38nCCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s21;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:	16.8601
Area:	819.387
Solvation:	-3.62457
Coulombic:	-46.9341

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:	7.79
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