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Chemical ID: 5991724
Chemical ID:
5991724
Name [?]:
1-[1-[2-(4-methoxyphenyl)-5-(5-methyl-2-furyl)-pyrazol-3-yl]carbonyl-4-piperidyl]-3H-benzoimidazol-2-one
SMILES [?]:
Cc1ccc(o1)c2cc(n(n2)c3ccc(cc3)OC)C(=O)N4CCC(CC4)n5c6ccccc6[nH]c5=O
InChi [?]:
InChI=1/C28H27N5O4/c1-18-7-12-26(37-18)23-17-25(33(30-23)20-8-10-21(36-2)11-9-20)27(34)31-15-13-19(14-16-31)32-24-6-4-3-5-22(24)29-28(32)35/h3-12,17,19H,13-16H2,1-2H3,(H,29,35)
InChi Info:
AuxInfo=1/1/N:1,19,32,31,33,30,3,13,17,14,16,4,24,26,23,27,8,2,25,12,15,34,7,29,9,5,20,36,35,11,22,28,10,21,37,18,6/E:(8,9)(10,11)(13,14)(15,16)/rA:37nCCCCCOCCCNNCCCCCCOCCONCCCCCNCCCCCCNCO/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s18;s9;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;s29;d30;s31;d32;d29s33;s34;s28s35;d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H27N5O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7185 |
Area: | 733.073 |
Solvation: | -5.60832 |
Coulombic: | -67.188 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 497.545 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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