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ZINC Item

Suppliers, Protomers, & Similar Substances

20118857

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)	1.58	8.59	-37.14	1	7	1	71	359.45	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	6.27	-13.06	0	7	0	69	358.442	8	↓ MOL2 SDF SMILES Flexibase

20118859

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)	1.58	8.61	-37.11	1	7	1	71	359.45	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	6.27	-13.05	0	7	0	69	358.442	8	↓ MOL2 SDF SMILES Flexibase

20119250

Analogs

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Popular Name: N-cyclopentyl-1-isobutyl-5-[3-(4-pyridyl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3-carboxa N-cyclopentyl-1-isobutyl-5-[3-(4…

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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)	2.71	9.51	-21.83	1	7	0	80	423.561	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	9.95	-56.58	2	7	1	81	424.569	7	↓ MOL2 SDF SMILES Flexibase

20119354

Analogs

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Popular Name: 5-[(1-ethylpyrazol-4-yl)methyl]-3-(5-methyl-3-phenyl-isoxazol-4-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c 5-[(1-ethylpyrazol-4-yl)methyl]-…

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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)	2.46	10.47	-46.61	2	7	1	77	389.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	8.19	-13.96	1	7	0	76	388.475	5	↓ MOL2 SDF SMILES Flexibase

20119457

Analogs

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Popular Name: [2-(3-cyclopentyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-3-pyridyl]-pyrrolidin-1-yl-methanon [2-(3-cyclopentyl-1,4,6,7-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)	2.07	8.38	-16.66	1	6	0	65	365.481	3	↓ MOL2 SDF SMILES Flexibase

20119549

Analogs

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Popular Name: 3-(3-chlorophenyl)-5-(thiazol-2-ylmethyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 3-(3-chlorophenyl)-5-(thiazol-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)	2.72	5.92	-10.28	1	4	0	45	330.844	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	8.21	-44.18	2	4	1	46	331.852	3	↓ MOL2 SDF SMILES Flexibase

71521351

Analogs

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Popular Name: 1-methyl-3-(2-thienyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine 1-methyl-3-(2-thienyl)-4,5,6,7-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)	1.61	3.53	-9.37	1	3	0	30	219.313	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	4.88	-47.48	2	3	1	34	220.321	1	↓ MOL2 SDF SMILES Flexibase

71551771

Analogs

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Popular Name: cyclopropyl-[3-(1-naphthyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone cyclopropyl-[3-(1-naphthyl)-1,4,…

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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)	3.35	9.46	-16.93	1	4	0	49	317.392	2	↓ MOL2 SDF SMILES Flexibase

71551947

Analogs

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Popular Name: 4-(3-benzhydryl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)-1,3-dihydroimidazol-2-one 4-(3-benzhydryl-1,4,6,7-tetrahyd…

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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	8.16	-14.63	3	7	0	98	399.454	4	↓ MOL2 SDF SMILES Flexibase

53312727

Analogs

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Popular Name: N-[[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3 N-[[2-chloro-5-[5-methylsulfonyl…

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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)	3.35	11.03	-59.45	2	8	1	89	557.14	9	↓ MOL2 SDF SMILES Flexibase

11817120

Analogs

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Popular Name: 1-[3-(3-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]but-2-yn-1-one 1-[3-(3-methoxyphenyl)-1,4,6,7-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)	2.33	-0.82	-16.03	1	5	0	58	295.342	2	↓ MOL2 SDF SMILES Flexibase

11817278

Analogs

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Popular Name: 3-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-y 3-(1,2,4-triazol-1-yl)-1-[3-[4-(…

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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)	1.64	0.75	-15.06	1	7	0	80	390.369	5	↓ MOL2 SDF SMILES Flexibase

11817390

Analogs

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Popular Name: 3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 3-(3-methoxyphenyl)-5-(3-pyrazol…

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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)	2.38	-0.67	-55.29	2	6	1	60	338.435	6	↓ MOL2 SDF SMILES Flexibase

11817729

Analogs

11817730

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Popular Name: [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-[(4S)-2,2-dimethyltetrahydropyran [3-(4-chlorophenyl)-1,4,6,7-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)	3.57	-2.27	-14.5	1	5	0	58	373.884	2	↓ MOL2 SDF SMILES Flexibase

11817730

Analogs

11817729

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Popular Name: [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-[(4R)-2,2-dimethyltetrahydropyran [3-(4-chlorophenyl)-1,4,6,7-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)	3.57	-2.28	-14.59	1	5	0	58	373.884	2	↓ MOL2 SDF SMILES Flexibase

11817926

Analogs

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Popular Name: 2,3-dihydro-1,4-benzodioxin-6-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone 2,3-dihydro-1,4-benzodioxin-6-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)	2.07	-2.33	-16.46	1	6	0	67	361.401	2	↓ MOL2 SDF SMILES Flexibase

11818164

Analogs

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Popular Name: [3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-(1-ethylpyrazol-4-yl)methanone [3-(4-chlorophenyl)-1,4,6,7-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)	2.00	-1.5	-13.85	1	6	0	67	355.829	3	↓ MOL2 SDF SMILES Flexibase

11818837

Analogs

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Popular Name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,5-c] 2-(4-methyl-1,2,5-oxadiazol-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)	2.94	1	-23.95	1	7	0	88	391.353	4	↓ MOL2 SDF SMILES Flexibase

11818863

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-yl)-5-[(5-methyl-1-propyl-pyrazol-4-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c 3-(1,3-benzodioxol-5-yl)-5-[(5-m…

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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)	2.77	8.1	-57.23	2	7	1	69	380.472	5	↓ MOL2 SDF SMILES Flexibase

11818872

Analogs

43103191

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Popular Name: 2-[2-[[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]methyl]phenoxy]ethanol 2-[2-[[3-(4-chlorophenyl)-1,4,6,…

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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)	3.46	8.03	-42.43	3	5	1	63	384.887	6	↓ MOL2 SDF SMILES Flexibase

11818905

Analogs

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Popular Name: 3-(2-fluorophenyl)-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-sulfonamide 3-(2-fluorophenyl)-N,N-dimethyl-…

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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)	1.50	3.69	-14.72	1	6	0	69	324.381	3	↓ MOL2 SDF SMILES Flexibase

11818908

Analogs

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Popular Name: 5-(2-pyridylmethyl)-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 5-(2-pyridylmethyl)-3-[4-(triflu…

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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)	3.13	9.38	-46.22	2	4	1	46	359.375	4	↓ MOL2 SDF SMILES Flexibase

11818935

Analogs

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Popular Name: cyclobutyl-[3-(3-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]methanone cyclobutyl-[3-(3-methoxyphenyl)-…

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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)	2.40	6.85	-15.79	1	5	0	58	311.385	3	↓ MOL2 SDF SMILES Flexibase

11818997

Analogs

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Popular Name: 1-[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-2-(1-methylpyrrol-3-yl)et 1-[3-(1,3-benzodioxol-5-yl)-1,4,…

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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)	1.93	7.62	-18.34	1	7	0	72	364.405	3	↓ MOL2 SDF SMILES Flexibase

11819020

Analogs

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Popular Name: 5-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 5-[[4-methoxy-3-(methoxymethyl)p…

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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)	3.34	9.41	-46.27	2	5	1	52	364.469	6	↓ MOL2 SDF SMILES Flexibase

11819055

Analogs

4945687

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Popular Name: 5-[[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]methyl]-2-methoxy-phenol 5-[[3-(1,3-benzodioxol-5-yl)-1,4…

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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	5.98	-57.77	3	7	1	81	380.424	4	↓ MOL2 SDF SMILES Flexibase

11819057

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)	2.87	8.94	-54.73	2	6	1	63	355.462	4	↓ MOL2 SDF SMILES Flexibase

11819146

Analogs

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Popular Name: 5-benzylsulfonyl-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 5-benzylsulfonyl-3-(2-fluorophen…

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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)	3.09	7.2	-21.05	1	5	0	66	371.437	4	↓ MOL2 SDF SMILES Flexibase

11819153

Analogs

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Popular Name: 6-[3-(4-chlorophenyl)1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl]-2,2-dimethyl-3H-pyran-4-o 6-[3-(4-chlorophenyl)1,4,6,7-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)	2.92	7.58	-11.64	1	6	0	75	385.851	2	↓ MOL2 SDF SMILES Flexibase

11819175

Analogs

11819176

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Popular Name: 5-[[(4S)-2,2-dimethyltetrahydropyran-4-yl]methyl]-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 5-[[(4S)-2,2-dimethyltetrahydrop…

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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)	3.57	9.31	-48.7	2	4	1	42	326.464	3	↓ MOL2 SDF SMILES Flexibase

11819176

Analogs

11819175

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Popular Name: 5-[[(4R)-2,2-dimethyltetrahydropyran-4-yl]methyl]-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 5-[[(4R)-2,2-dimethyltetrahydrop…

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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)	3.57	9.31	-48.35	2	4	1	42	326.464	3	↓ MOL2 SDF SMILES Flexibase

11819190

Analogs

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Popular Name: [5-[[3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]methyl]-2-furyl]methanol [5-[[3-(1,3-benzodioxol-5-yl)-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)	2.13	4.5	-53.27	3	7	1	85	354.386	4	↓ MOL2 SDF SMILES Flexibase

11819262

Analogs

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Popular Name: 3-phenyl-5-(4,4,4-trifluorobutyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 3-phenyl-5-(4,4,4-trifluorobutyl…

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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)	3.47	8.91	-51.57	2	3	1	33	310.343	5	↓ MOL2 SDF SMILES Flexibase

11819338

Analogs

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Popular Name: 1-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-3-methylsulfanyl-propan-1-one 1-[3-(4-chlorophenyl)-1,4,6,7-te…

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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)	2.80	8.08	-11.79	1	4	0	49	335.86	4	↓ MOL2 SDF SMILES Flexibase

11819530

Analogs

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Popular Name: [3-(3-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-(4-pyridyl)methanone [3-(3-methoxyphenyl)-1,4,6,7-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)	1.31	5.76	-14.15	1	6	0	71	334.379	3	↓ MOL2 SDF SMILES Flexibase

11819555

Analogs

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Popular Name: 3-isoxazolidin-2-yl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]p 3-isoxazolidin-2-yl-1-[3-[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)	2.61	6.79	-12.44	1	6	0	61	394.397	5	↓ MOL2 SDF SMILES Flexibase

11819625

Analogs

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Popular Name: [3-(1,3-benzodioxol-5-yl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-(1,5-dimethylpyrazol-3-yl)m [3-(1,3-benzodioxol-5-yl)-1,4,6,…

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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)	1.84	5.77	-16.3	1	8	0	85	365.393	2	↓ MOL2 SDF SMILES Flexibase

11819685

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)	3.55	9.46	-56.15	2	6	1	63	389.907	4	↓ MOL2 SDF SMILES Flexibase

11819742

Analogs

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Popular Name: 1-[3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-3-(2-thienyl)propan-1-one 1-[3-(3-fluorophenyl)-1,4,6,7-te…

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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)	3.44	9.31	-13.61	1	4	0	49	355.438	4	↓ MOL2 SDF SMILES Flexibase

11819765

Analogs

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Popular Name: (5-ethyl-4-methyl-2H-pyrazol-3-yl)-[3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl (5-ethyl-4-methyl-2H-pyrazol-3-y…

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	7.08	-11.78	2	6	78	353.401	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.97	7.4	-13.62	2	6	78	353.401	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	7.44	-12.35	2	6	78	353.401	3	↓ MOL2 SDF SMILES Flexibase

11819775

Analogs

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Popular Name: (3-methyl-5-propyl-benzofuran-2-yl)-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone (3-methyl-5-propyl-benzofuran-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)	3.59	8.57	-9.5	1	5	0	62	323.396	3	↓ MOL2 SDF SMILES Flexibase

11819940

Analogs

11819941

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethyl]-1-[[(2S)-tetrahydrofuran-2 2-methyl-3-[2-oxo-2-(1,4,6,7-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)	1.23	8.84	-19.59	1	7	0	80	396.491	4	↓ MOL2 SDF SMILES Flexibase

11819941

Analogs

11819940

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethyl]-1-[[(2R)-tetrahydrofuran-2 2-methyl-3-[2-oxo-2-(1,4,6,7-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)	1.23	8.9	-20.21	1	7	0	80	396.491	4	↓ MOL2 SDF SMILES Flexibase

11819951

Analogs

11819952

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Popular Name: methyl methyl

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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)	2.46	8.5	-51.95	2	6	1	69	344.435	7	↓ MOL2 SDF SMILES Flexibase

11819952

Analogs

11819951

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Popular Name: methyl methyl

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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)	2.46	8.47	-52.5	2	6	1	69	344.435	7	↓ MOL2 SDF SMILES Flexibase

11819963

Analogs

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Popular Name: 2-(1-methylpyrrol-3-yl)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone 2-(1-methylpyrrol-3-yl)-1-(3-phe…

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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)	2.04	8.96	-17.06	1	5	0	54	320.396	3	↓ MOL2 SDF SMILES Flexibase

11819985

Analogs

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Popular Name: 3-(2-fluorophenyl)-5-propylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 3-(2-fluorophenyl)-5-propylsulfo…

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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)	2.37	4.97	-15.36	1	5	0	66	323.393	4	↓ MOL2 SDF SMILES Flexibase

11819991

Analogs

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Popular Name: (2-cyclohexyl-1,3-benzoxazol-6-yl)-(1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone (2-cyclohexyl-1,3-benzoxazol-6-y…

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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)	2.79	5.89	-11.29	1	6	0	75	350.422	2	↓ MOL2 SDF SMILES Flexibase

11820014

Analogs

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Popular Name: [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]-(2-methoxy-3-pyridyl)methanone [3-(3-fluorophenyl)-1,4,6,7-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)	1.81	5.26	-18.43	1	6	0	71	352.369	3	↓ MOL2 SDF SMILES Flexibase

11820057

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-yl)-5-[(E)-3-(2-furyl)prop-2-enyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine 3-(1,3-benzodioxol-5-yl)-5-[(E)-…

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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)	3.32	8.26	-56.06	2	6	1	65	350.398	4	↓ MOL2 SDF SMILES Flexibase

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