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Chemical ID: 5881003

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

Chemical ID:

5881003

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C32H44N4O2/c1-8-9-10-14-25-16-18-26(19-17-25)31(38)35(21-23(2)3)22-30(37)33-29-20-28(32(5,6)7)34-36(29)27-15-12-11-13-24(27)4/h11-13,15-20,23H,8-10,14,21-22H2,1-7H3,(H,33,37)

InChi Info:

AuxInfo=1/1/N:1,17,18,34,36,37,38,2,3,4,31,30,32,5,29,7,11,8,10,24,15,19,16,33,6,9,28,25,23,20,12,35,22,26,14,27,21,13/E:(2,3)(5,6,7)(16,17)(18,19)/rA:38nCCCCCCCCCCCCONCCCCCCONCCCNNCCCCCCCCCCC/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;s33;s25;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	16.8776
Area:	822.145
Solvation:	-3.67608
Coulombic:	-46.9314

Bond Count [?]

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

Chemical Properties

Molecular Weight:	516.718
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.74
LogP (Chemaxon):	7.93

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