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ZINC Item

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52026907

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-pyridyloxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide 2-(3-pyridyloxy)-N-(5,6,7,8-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.03	8.92	-17.9	1	7	0	82	349.394	5	↓ MOL2 SDF SMILES Flexibase

52035676

Analogs

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Popular Name: 3-cyano-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiophene-2-carboxamide 3-cyano-N-(5,6,7,8-tetrahydro-[1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.42	5.89	-19.2	1	6	0	84	287.348	3	↓ MOL2 SDF SMILES Flexibase

48629435

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)methylene]propanedinitrile 2-[(5,6,7,8-tetrahydro-[1,2,4]tr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.50	5.91	-23.1	1	6	0	90	228.259	3	↓ MOL2 SDF SMILES Flexibase

48629437

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.05	7.33	-19.87	1	7	0	93	275.312	6	↓ MOL2 SDF SMILES Flexibase

11814296

Analogs

11814297

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin- (2S)-N-[2-(5,6,7,8-tetrahydro-[1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.61	-1.92	-18.33	1	8	0	89	395.463	3	↓ MOL2 SDF SMILES Flexibase

11814297

Analogs

11814296

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin- (2R)-N-[2-(5,6,7,8-tetrahydro-[1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.61	-1.81	-17.71	1	8	0	89	395.463	3	↓ MOL2 SDF SMILES Flexibase

11844638

Analogs

11844639

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Popular Name: [(1R)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triaz [(1R)-1-(4-ethoxyphenyl)-1,3,4,9…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	-0.17	-11.38	1	7	0	76	441.535	4	↓ MOL2 SDF SMILES Flexibase

11844639

Analogs

11844638

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triaz [(1S)-1-(4-ethoxyphenyl)-1,3,4,9…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	-0.33	-11.64	1	7	0	76	441.535	4	↓ MOL2 SDF SMILES Flexibase

12398956

Analogs

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Popular Name: 1-ethyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridin-3-yl)pyrazol-4-amine 1-ethyl-3-(5,6,7,8-tetrahydro-[1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.38	5.01	-12.5	2	6	0	75	232.291	2	↓ MOL2 SDF SMILES Flexibase

12398958

Analogs

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Popular Name: 1-methyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridin-3-yl)pyrazol-4-amine 1-methyl-5-(5,6,7,8-tetrahydro-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.00	3.24	-12	2	6	0	75	218.264	1	↓ MOL2 SDF SMILES Flexibase

12398960

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridin-3-ylmethyl)-1,2,4-triazol-3-amine 1-(5,6,7,8-tetrahydro-[1,2,4]tri…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.83	7.16	-16.2	2	7	0	87	219.252	2	↓ MOL2 SDF SMILES Flexibase

12399073

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-ethyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridin-3-yl)pyrazol-4-amine 1-ethyl-5-(5,6,7,8-tetrahydro-[1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.38	4.53	-11.92	2	6	0	75	232.291	2	↓ MOL2 SDF SMILES Flexibase

12399074

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridin-3-yl)pyrazol-4-amine 1-methyl-3-(5,6,7,8-tetrahydro-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.00	4.15	-12.85	2	6	0	75	218.264	1	↓ MOL2 SDF SMILES Flexibase

12399075

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridin-3-yl)pyrazole-3-carboxylic 1-methyl-5-(5,6,7,8-tetrahydro-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.40	5.43	-54.76	0	7	-1	89	246.25	2	↓ MOL2 SDF SMILES Flexibase

12399076

Analogs

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Popular Name: 2-methyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridin-3-yl)pyrazole-3-carboxylic 2-methyl-5-(5,6,7,8-tetrahydro-[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.40	5.67	-49.69	0	7	-1	89	246.25	2	↓ MOL2 SDF SMILES Flexibase

12399140

Analogs

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Popular Name: 3-(1-ethyl-4-nitro-pyrazol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine 3-(1-ethyl-4-nitro-pyrazol-3-yl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.85	1.78	-19.64	0	8	0	94	262.273	3	↓ MOL2 SDF SMILES Flexibase

53902278

Analogs

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Popular Name: 2-(2-naphthyloxy)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide 2-(2-naphthyloxy)-N-(5,6,7,8-tet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.00	9.44	-18.74	1	6	0	69	336.395	5	↓ MOL2 SDF SMILES Flexibase

53902535

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1-piperidylmethyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide 4-(1-piperidylmethyl)-N-(5,6,7,8…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.55	10.36	-49.92	2	6	1	64	354.478	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	8.12	-12.68	1	6	0	63	353.47	5	↓ MOL2 SDF SMILES Flexibase

53902950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-dimethylphenyl)sulfanyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridi 2-(3,4-dimethylphenyl)sulfanyl-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.85	10.32	-17.31	1	6	0	73	393.516	5	↓ MOL2 SDF SMILES Flexibase

23368304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopentyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5- (3-isopentyl-1,4,6,7-tetrahydrop…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	8.9	-12.89	1	7	0	80	342.447	4	↓ MOL2 SDF SMILES Flexibase

56878120

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide (2S)-2-methoxy-N-(5,6,7,8-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.52	4.37	-15.35	1	6	0	69	238.291	4	↓ MOL2 SDF SMILES Flexibase

56878121

Analogs

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Popular Name: (2R)-2-methoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide (2R)-2-methoxy-N-(5,6,7,8-tetrah…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.52	4.37	-15.41	1	6	0	69	238.291	4	↓ MOL2 SDF SMILES Flexibase

52394887

Analogs

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Popular Name: 5-nitro-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)imidazo[2,1-b]thiazol-6-amine 5-nitro-N-(5,6,7,8-tetrahydro-[1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.81	9.59	-16.45	1	9	0	106	319.35	4	↓ MOL2 SDF SMILES Flexibase

62621134

Analogs

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Popular Name: (2S)-N-(5-methylisoxazol-3-yl)-2-[[(1S)-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]-[(6R)-3-methyl-5 (2S)-N-(5-methylisoxazol-3-yl)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	9.25	-61.96	3	12	1	145	485.569	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	8.77	-21.8	2	12	0	144	484.561	9	↓ MOL2 SDF SMILES Flexibase

62621137

Analogs

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Popular Name: (2R)-N-(5-methylisoxazol-3-yl)-2-[[(1S)-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]-[(6R)-3-methyl-5 (2R)-N-(5-methylisoxazol-3-yl)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	9.57	-59.16	3	12	1	145	485.569	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	8.36	-21.83	2	12	0	144	484.561	9	↓ MOL2 SDF SMILES Flexibase

62621140

Analogs

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Popular Name: (2S)-N-(5-methylisoxazol-3-yl)-2-[[(1S)-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]-[(6S)-3-methyl-5 (2S)-N-(5-methylisoxazol-3-yl)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	9.27	-61.82	3	12	1	145	485.569	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	7.91	-19.88	2	12	0	144	484.561	9	↓ MOL2 SDF SMILES Flexibase

62621143

Analogs

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Popular Name: (2R)-N-(5-methylisoxazol-3-yl)-2-[[(1S)-1-[(5-methylisoxazol-3-yl)carbamoyl]propyl]-[(6S)-3-methyl-5 (2R)-N-(5-methylisoxazol-3-yl)-2…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	9.39	-58.92	3	12	1	145	485.569	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	7.54	-21.67	2	12	0	144	484.561	9	↓ MOL2 SDF SMILES Flexibase

62640119

Analogs

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Popular Name: N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3,4-dihydro-2H-1,5-benzodiox N-[(6R)-3-methyl-5,6,7,8-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.55	6.67	-21.31	1	7	0	78	328.372	2	↓ MOL2 SDF SMILES Flexibase

62640120

Analogs

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Popular Name: N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3,4-dihydro-2H-1,5-benzodiox N-[(6S)-3-methyl-5,6,7,8-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.55	6.69	-21.44	1	7	0	78	328.372	2	↓ MOL2 SDF SMILES Flexibase

62640121

Analogs

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Popular Name: N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(2-oxopyrrolidin-1-yl)benz N-[(6R)-3-methyl-5,6,7,8-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	7.83	-29.38	1	7	0	80	339.399	3	↓ MOL2 SDF SMILES Flexibase

62640122

Analogs

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Popular Name: N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(2-oxopyrrolidin-1-yl)benz N-[(6S)-3-methyl-5,6,7,8-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	7.84	-29.48	1	7	0	80	339.399	3	↓ MOL2 SDF SMILES Flexibase

62640125

Analogs

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Popular Name: N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenyl-cyclobutanecarboxam N-[(6R)-3-methyl-5,6,7,8-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	8.94	-16.44	1	5	0	60	310.401	3	↓ MOL2 SDF SMILES Flexibase

62640126

Analogs

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Popular Name: N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenyl-cyclobutanecarboxam N-[(6S)-3-methyl-5,6,7,8-tetrahy…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.40	9.05	-16.87	1	5	0	60	310.401	3	↓ MOL2 SDF SMILES Flexibase

66220769

Analogs

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Popular Name: 1-(1-phenylcyclobutyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea 1-(1-phenylcyclobutyl)-3-(5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	7.44	-14.46	2	6	0	72	325.416	4	↓ MOL2 SDF SMILES Flexibase

69351868

Analogs

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Popular Name: 1-(m-tolyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclopentanecarboxamide 1-(m-tolyl)-N-(5,6,7,8-tetrahydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.63	10.55	-12.16	1	5	0	60	338.455	4	↓ MOL2 SDF SMILES Flexibase

69519584

Analogs

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Popular Name: 2-(2,5-dichlorophenyl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide 2-(2,5-dichlorophenyl)-N-(5,6,7,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	8.22	-13.37	1	5	0	60	339.226	4	↓ MOL2 SDF SMILES Flexibase

66856524

Analogs

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Popular Name: 3-(4-pyridyl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]propanamide 3-(4-pyridyl)-N-[4-(5,6,7,8-tetr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.47	9.63	-18.23	1	6	0	73	347.422	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	10.09	-50.22	2	6	1	74	348.43	5	↓ MOL2 SDF SMILES Flexibase

66856529

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	8.04	-15.64	2	8	0	98	385.468	7	↓ MOL2 SDF SMILES Flexibase

66856530

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	7.99	-15.93	2	8	0	98	385.468	7	↓ MOL2 SDF SMILES Flexibase

66856533

Analogs

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Popular Name: 4-[(R)-methylsulfinyl]-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide 4-[(R)-methylsulfinyl]-N-[4-(5,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	8.52	-29.28	1	6	0	77	380.473	4	↓ MOL2 SDF SMILES Flexibase

66856534

Analogs

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Popular Name: 4-[(S)-methylsulfinyl]-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide 4-[(S)-methylsulfinyl]-N-[4-(5,6…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	8.52	-24.32	1	6	0	77	380.473	4	↓ MOL2 SDF SMILES Flexibase

66856552

Analogs

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	7.64	-16.79	2	8	0	98	385.468	6	↓ MOL2 SDF SMILES Flexibase

66856553

Analogs

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	7.64	-16.94	2	8	0	98	385.468	6	↓ MOL2 SDF SMILES Flexibase

66856554

Analogs

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Popular Name: 2,3-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-indole-5-carboxa 2,3-dimethyl-N-[4-(5,6,7,8-tetra…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	11.16	-19.04	2	6	0	76	385.471	3	↓ MOL2 SDF SMILES Flexibase

66856560

Analogs

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Popular Name: tert-butyl tert-butyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	8.14	-15.51	2	8	0	98	399.495	6	↓ MOL2 SDF SMILES Flexibase

66856567

Analogs

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Popular Name: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl 4-(3-methyl-1,2,4-oxadiazol-5-yl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	7.62	-24.22	1	8	0	99	366.425	6	↓ MOL2 SDF SMILES Flexibase

66856576

Analogs

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Popular Name: 4-chloro-2-nitro-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide 4-chloro-2-nitro-N-[4-(5,6,7,8-t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	11.7	-25.63	1	8	0	106	397.822	4	↓ MOL2 SDF SMILES Flexibase

66856577

Analogs

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Popular Name: 1-isopropyl-2,5-dimethyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]pyrrole- 1-isopropyl-2,5-dimethyl-N-[4-(5…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.25	11.66	-16.18	1	6	0	65	377.492	4	↓ MOL2 SDF SMILES Flexibase

66856586

Analogs

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Popular Name: 1-(ethylcarbamoylamino)-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]cyclopent 1-(ethylcarbamoylamino)-N-[4-(5,…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	7.09	-23.83	3	8	0	101	396.495	5	↓ MOL2 SDF SMILES Flexibase

66856596

Analogs

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Popular Name: 3-propyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-5-carboxami 3-propyl-N-[4-(5,6,7,8-tetrahydr…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	8.51	-16.27	2	7	0	88	350.426	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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