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Chemical ID: 5882201

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

Chemical ID:

5882201

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C31H42N4O2/c1-8-9-10-14-24-16-18-25(19-17-24)30(37)34(22(2)3)21-29(36)32-28-20-27(31(5,6)7)33-35(28)26-15-12-11-13-23(26)4/h11-13,15-20,22H,8-10,14,21H2,1-7H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,36,37,30,32,33,34,2,3,4,27,26,28,5,25,7,11,8,10,20,15,35,29,6,9,24,21,19,16,12,31,18,22,14,23,17,13/E:(2,3)(5,6,7)(16,17)(18,19)/rA:37nCCCCCCCCCCCCONCCONCCCNNCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;s19s22;s23;s24;d25;s26;d27;d24s28;s29;s21;s31;s31;s31;s14;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₄₂N₄O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	16.25
Area:	791.719
Solvation:	-3.54298
Coulombic:	-46.5342

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	502.691
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.55
LogP (Chemaxon):	7.47

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