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Chemical ID: 5884893

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)c3ccccc3Br

Chemical ID:

5884893

Name [?]:

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

SMILES [?]:

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)c3ccccc3Br

InChi [?]:

InChI=1/C26H31BrN4O3/c1-18-9-8-10-19(15-18)31-23(16-22(29-31)26(2,3)4)28-24(32)17-30(13-14-34-5)25(33)20-11-6-7-12-21(20)27/h6-12,15-16H,13-14,17H2,1-5H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,14,15,16,25,30,31,4,3,5,29,32,22,23,7,10,20,2,6,28,33,11,9,18,26,13,34,17,12,21,8,19,27,24/E:(2,3,4)/rA:34nCCCCCCCNCCCNCCCCNCOCNCCOCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s21;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁BrN₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7683
Area:	728.256
Solvation:	-6.43812
Coulombic:	-50.5431

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	527.453
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.88
LogP (Chemaxon):	5.29

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value