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Chemical ID: 7974411
Chemical ID:
7974411
Name [?]:
5-azepan-1-yl-3-methyl-1-phenyl-pyrazol-4-amine
SMILES [?]:
Cc1c(c(n(n1)c2ccccc2)N3CCCCCC3)N
InChi [?]:
InChI=1/C16H22N4/c1-13-15(17)16(19-11-7-2-3-8-12-19)20(18-13)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,10,9,11,15,18,8,12,14,19,2,7,3,4,20,6,13,5/E:(2,3)(5,6)(7,8)(9,10)(11,12)/rA:20nCCCCNNCCCCCCNCCCCCCN/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;s14;s15;s16;s17;s13s18;s3;/rC:-.2263,1.4833,-.2651;-.0936,-.0108,-.1194;.1977,-.9107,-1.1515;.2317,-2.1643,-.6152;-.0322,-2.045,.7175;-.2258,-.6859,.9956;-.0941,-3.0944,1.6441;-.7039,-4.2929,1.2982;-.7629,-5.3255,2.2135;-.2159,-5.1666,3.4735;.3922,-3.9742,3.821;.4594,-2.9399,2.9081;.4889,-3.3519,-1.3042;1.7949,-3.1822,-1.9684;2.3566,-4.5451,-2.2887;2.0672,-4.936,-3.754;.6442,-4.5185,-4.1786;-.3676,-4.7745,-3.0912;-.529,-3.4981,-2.2436;.417,-.5791,-2.5082;
Chemical Details
Atom Count
Formula: | C16H22N4 |
All Atoms: | 42 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37706 |
Area: | 451.054 |
Solvation: | -1.89929 |
Coulombic: | -30.4502 |
Bond Count [?]
All: | 44 |
Single: | 39 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 270.373 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.74 |
LogP (Chemaxon): | 2.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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