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Chemical ID: 5885033

CCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

Chemical ID:

5885033

Name [?]:

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

SMILES [?]:

CCCCc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

InChi [?]:

InChI=1/C32H44N4O2/c1-8-9-13-25-15-17-26(18-16-25)31(38)35(20-19-23(2)3)22-30(37)33-29-21-28(32(5,6)7)34-36(29)27-14-11-10-12-24(27)4/h10-12,14-18,21,23H,8-9,13,19-20,22H2,1-7H3,(H,33,37)

InChi Info:

AuxInfo=1/1/N:1,17,18,34,36,37,38,2,3,31,30,32,4,29,6,10,7,9,15,14,24,19,16,33,5,8,28,25,23,20,11,35,22,26,13,27,21,12/E:(2,3)(5,6,7)(15,16)(17,18)/rA:38nCCCCCCCCCCCONCCCCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s16;s13;s19;d20;s20;s22;d23;s24;d25;s23s26;s27;s28;d29;s30;d31;d28s32;s33;s25;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	16.8562
Area:	825.577
Solvation:	-3.78324
Coulombic:	-46.5806

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	516.718
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.95
LogP (Chemaxon):	7.86

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value