ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5882048

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)C3CCC3

Chemical ID:

5882048

Name [?]:

N-butyl-N-[(2-phenyl-5-tert-butyl-pyrazol-3-yl)carbamoylmethyl]cyclobutanecarboxamide

SMILES [?]:

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)C3CCC3

InChi [?]:

InChI=1/C24H34N4O2/c1-5-6-15-27(23(30)18-11-10-12-18)17-22(29)25-21-16-20(24(2,3)4)26-28(21)19-13-8-7-9-14-19/h7-9,13-14,16,18H,5-6,10-12,15,17H2,1-4H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,22,23,24,2,3,18,17,19,29,28,30,16,20,4,11,6,27,15,12,10,7,25,21,9,13,5,14,8,26/E:(2,3,4)(8,9)(11,12)(13,14)/rA:30nCCCCNCCONCCCNNCCCCCCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s12;s21;s21;s21;s5;d25;s25;s27;s28;s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₄N₄O₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.196
Area:	675.754
Solvation:	-3.69787
Coulombic:	-43.5042

Bond Count [?]

All:	32
Single:	25
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	410.553
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.24
LogP (Chemaxon):	4.76

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value