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Chemical ID: 5881951
Chemical ID:
5881951
Name [?]:
N-[[2-(2,4-dimethylphenyl)-5-phenyl-pyrazol-3-yl]carbamoylmethyl]naphthalene-2-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)NC(=O)CNC(=O)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C30H26N4O2/c1-20-12-15-27(21(2)16-20)34-28(18-26(33-34)23-9-4-3-5-10-23)32-29(35)19-31-30(36)25-14-13-22-8-6-7-11-24(22)17-25/h3-18H,19H2,1-2H3,(H,31,36)(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,8,17,16,18,32,33,31,15,19,34,3,29,28,4,7,36,11,23,2,6,30,14,35,27,12,5,10,21,25,24,20,13,9,22,26/E:(4,5)(9,10)/rA:36nCCCCCCCCNCCCNCCCCCCNCOCNCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s10;s20;d21;s21;s23;s24;d25;s25;s27;d28;s29;s30;d31;s32;d33;d30s34;d27s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H26N4O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.0082 |
Area: | 742.435 |
Solvation: | -3.55269 |
Coulombic: | -51.6912 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.553 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.58 |
LogP (Chemaxon): | 5.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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