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Chemical ID: 5887106

CCCCOc1ccc(cc1)C(=O)N(CC(=O)Nc2cc(nn2c3ccc(cc3)C)c4ccccc4)C(C)C

Chemical ID:

5887106

Name [?]:

4-butoxy-N-isopropyl-N-[[5-phenyl-2-(p-tolyl)pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)N(CC(=O)Nc2cc(nn2c3ccc(cc3)C)c4ccccc4)C(C)C

InChi [?]:

InChI=1/C32H36N4O3/c1-5-6-20-39-28-18-14-26(15-19-28)32(38)35(23(2)3)22-31(37)33-30-21-29(25-10-8-7-9-11-25)34-36(30)27-16-12-24(4)13-17-27/h7-19,21,23H,5-6,20,22H2,1-4H3,(H,33,37)

InChi Info:

AuxInfo=1/1/N:1,38,39,30,2,3,34,33,35,32,36,26,28,8,10,25,29,7,11,4,20,15,37,27,31,9,24,6,21,19,16,12,18,22,14,23,17,13,5/E:(2,3)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:39nCCCCOCCCCCCCONCCONCCCNNCCCCCCCCCCCCCCCC/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;s27;s21;s31;d32;s33;d34;d31s35;s14;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₃₆N₄O₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	15.4561
Area:	820.111
Solvation:	-5.04668
Coulombic:	-53.6349

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	524.653
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	7.38
LogP (Chemaxon):	6.43

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