Mrv1652306031608412D          

 32 35  0  0  0  0            999 V2000
    3.3122    5.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    2.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    5.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    6.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    3.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    3.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012    4.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    3.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    2.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    2.1599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532    5.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  2  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25  5  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 22  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  2  0  0  0  0
 27 19  1  4  0  0  0
 27 21  2  0  0  0  0
 28 23  2  0  0  0  0
 29 24  2  0  0  0  0
 29 28  1  0  0  0  0
 30 22  2  0  0  0  0
 31  8  1  0  0  0  0
 31  9  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044921

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)C1=NC(C)=C(C=C1)N=C1C2=NN=C(N2N=C1C(C)(C)C)C1=CC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N7/c1-8-31(9-2)20-14-13-19(17(4)26-20)27-21-22(25(5,6)7)30-32-23(28-29-24(21)32)18-12-10-11-16(3)15-18/h10-15H,8-9H2,1-7H3

> <INCHI_KEY>
ODBHPUXWMUDERE-UHFFFAOYSA-N

> <FORMULA>
C25H31N7

> <MOLECULAR_WEIGHT>
429.572

> <EXACT_MASS>
429.264094026

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.79067154489907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N5-[6-tert-butyl-3-(3-methylphenyl)-7H-pyrazolo[3,2-c][1,2,4]triazol-7-ylidene]-N2,N2-diethyl-6-methylpyridine-2,5-diamine

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.732415035666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.887156108883457

> <JCHEM_POLAR_SURFACE_AREA>
71.56

> <JCHEM_REFRACTIVITY>
145.58749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N5-[6-tert-butyl-3-(3-methylphenyl)pyrazolo[3,2-c][1,2,4]triazol-7-ylidene]-N2,N2-diethyl-6-methylpyridine-2,5-diamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-tert-butyl-7-(6-diethylamino-2-methyl-3-pyridylimino)-3-(3-methylphenyl)pyrazolo[3,2-c][1,2,4]triazole

> <CAS>
162208-01-7

$$$$