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Chemical ID: 5880968

CCCCCc1ccc(cc1)C(=O)N(CCCC)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

Chemical ID:

5880968

Name [?]:

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

SMILES [?]:

CCCCCc1ccc(cc1)C(=O)N(CCCC)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,18,34,36,37,38,2,17,3,16,4,31,30,32,5,29,7,11,8,10,15,24,19,33,6,9,28,25,23,20,12,35,22,26,14,27,21,13/E:(4,5,6)(17,18)(19,20)/rA:38nCCCCCCCCCCCCONCCCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s14;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:	17.2398
Area:	837.271
Solvation:	-3.69197
Coulombic:	-46.9577

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	516.718
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	8.01
LogP (Chemaxon):	7.92

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