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Chemical ID: 5882477

CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

5882477

Name [?]:

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

SMILES [?]:

CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C31H42N4O3/c1-9-10-19-34(29(37)22-11-13-23(14-12-22)30(2,3)4)21-28(36)32-27-20-26(31(5,6)7)33-35(27)24-15-17-25(38-8)18-16-24/h11-18,20H,9-10,19,21H2,1-8H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,36,37,38,24,25,26,22,2,3,30,34,31,33,16,20,17,19,4,11,6,29,32,15,18,12,10,7,27,35,23,9,13,5,14,8,28,21/E:(2,3,4)(5,6,7)(11,12)(13,14)(15,16)(17,18)/rA:38nCCCCNCCONCCCNNCCCCCCOCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s12;s23;s23;s23;s5;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₄₂N₄O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	15.3485
Area:	814.139
Solvation:	-5.00499
Coulombic:	-52.7144

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	518.69
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.91
LogP (Chemaxon):	6.78

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