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Chemical ID: 5291656

Chemical ID:

5291656

Name [?]:

1-[butyl-(2-hydroxy-3-pyrazol-1-yl-propyl)-amino]-3-pyrazol-1-yl-propan-2-ol

SMILES [?]:

CCCCN(CC(Cn1cccn1)O)CC(Cn2cccn2)O

InChi [?]:

InChI=1/C16H27N5O2/c1-2-3-8-19(11-15(22)13-20-9-4-6-17-20)12-16(23)14-21-10-5-7-18-21/h4-7,9-10,15-16,22-23H,2-3,8,11-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,11,20,12,21,4,10,19,6,15,8,17,7,16,13,22,5,9,18,14,23/E:(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/rA:23cCCCCNCCCNCCCNOCCCNCCCNO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;s9d12;s7;s5;s15;s16;s17;s18;d19;s20;s18d21;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₇N₅O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	2

ZAP Information [?]

Total:	6.71194
Area:	577.155
Solvation:	-7.71692
Coulombic:	-42.7705

Bond Count [?]

All:	24
Single:	20
Double:	4
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	321.418
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	0.84
LogP (Chemaxon):	0.9

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value