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Chemical ID: 5882449

CCCCCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccc(cc3)OC)C(C)(C)C

Chemical ID:

5882449

Name [?]:

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

SMILES [?]:

CCCCCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)Nc2cc(nn2c3ccc(cc3)OC)C(C)(C)C

InChi [?]:

InChI=1/C32H44N4O3/c1-8-9-10-11-24-12-14-25(15-13-24)31(38)35(21-23(2)3)22-30(37)33-29-20-28(32(4,5)6)34-36(29)26-16-18-27(39-7)19-17-26/h12-20,23H,8-11,21-22H2,1-7H3,(H,33,37)

InChi Info:

AuxInfo=1/1/N:1,17,18,37,38,39,35,2,3,4,5,7,11,8,10,29,33,30,32,24,15,19,16,6,9,28,31,25,23,20,12,36,22,26,14,27,21,13,34/E:(2,3)(4,5,6)(12,13)(14,15)(16,17)(18,19)/rA:39nCCCCCCCCCCCCONCCCCCCONCCCNNCCCCCCOCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s16;s14;s19;d20;s20;s22;d23;s24;d25;s23s26;s27;s28;d29;s30;d31;d28s32;s31;s34;s25;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₄₄N₄O₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	16.2071
Area:	851.865
Solvation:	-5.08952
Coulombic:	-52.7801

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	532.717
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.43
LogP (Chemaxon):	7.21

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