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Chemical ID: 5884818

Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)Nc3ccccc3C

Chemical ID:

5884818

Name [?]:

2-(3-methoxypropyl-(o-tolylcarbamoyl)amino)-N-[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)Nc3ccccc3C

InChi [?]:

InChI=1/C28H37N5O3/c1-20-12-14-22(15-13-20)33-25(18-24(31-33)28(3,4)5)30-26(34)19-32(16-9-17-36-6)27(35)29-23-11-8-7-10-21(23)2/h7-8,10-15,18H,9,16-17,19H2,1-6H3,(H,29,35)(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,36,14,15,16,26,33,32,23,34,31,3,7,4,6,22,24,10,20,2,35,5,30,11,9,18,27,13,29,17,12,21,8,19,28,25/E:(3,4,5)(12,13)(14,15)/rA:36nCCCCCCCNCCCNCCCCNCOCNCCCOCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s25;s21;d27;s27;s29;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₅O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0524
Area:	788.715
Solvation:	-5.66543
Coulombic:	-64.3449

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	491.625
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.15
LogP (Chemaxon):	4.77

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