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Chemical ID: 5880789
Chemical ID:
5880789
Name [?]:
2-[butyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)Nc3cccc(c3)OC
InChi [?]:
InChI=1/C27H34ClN5O3/c1-6-7-15-32(26(35)29-19-11-10-12-20(16-19)36-5)18-25(34)30-24-17-23(27(2,3)4)31-33(24)22-14-9-8-13-21(22)28/h8-14,16-17H,6-7,15,18H2,1-5H3,(H,29,35)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,23,24,25,36,2,3,18,17,31,30,32,19,16,4,34,11,6,29,33,20,15,12,10,7,26,22,21,28,9,13,5,14,8,27,35/E:(2,3,4)/rA:36nCCCCNCCONCCCNNCCCCCCClCCCCCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s12;s22;s22;s22;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34ClN5O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.4721 |
Area: | 790.994 |
Solvation: | -5.30273 |
Coulombic: | -64.6417 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 512.043 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.21 |
LogP (Chemaxon): | 6.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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