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Chemical ID: 5884861

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(Cc3ccccc3)C(=O)c4ccc(cc4)Cl

Chemical ID:

5884861

Name [?]:

N-benzyl-4-chloro-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide

SMILES [?]:

Cc1cccc(c1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(Cc3ccccc3)C(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C30H31ClN4O2/c1-21-9-8-12-25(17-21)35-27(18-26(33-35)30(2,3)4)32-28(36)20-34(19-22-10-6-5-7-11-22)29(37)23-13-15-24(31)16-14-23/h5-18H,19-20H2,1-4H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,14,15,16,26,25,27,4,3,24,28,5,32,36,33,35,7,10,22,20,2,23,31,34,6,11,9,18,29,13,37,17,12,21,8,19,30/E:(2,3,4)(6,7)(10,11)(13,14)(15,16)/rA:37nCCCCCCCNCCCNCCCCNCOCNCCCCCCCCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;d24;s25;d26;d23s27;s21;d29;s29;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁ClN₄O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.2079
Area:	775.913
Solvation:	-4.18997
Coulombic:	-46.3436

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	515.046
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.6
LogP (Chemaxon):	6.96

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