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ZINC Item

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29145207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-isopropyl-1,2,4-oxadiazol-5-yl)methyl (3-isopropyl-1,2,4-oxadiazol-5-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)	4.31	9.61	-10.7	0	7	0	83	398.438	6	↓ MOL2 SDF SMILES Flexibase

52860980

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(piperazin-1-ylmethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole 3-(piperazin-1-ylmethyl)-1,4,5,6…

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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)	1.34	2.93	-38.94	3	4	1	49	235.355	2	↓ MOL2 SDF SMILES Flexibase

52912402

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-3-fluoro-phenyl)-N'-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)oxamide N-(4-chloro-3-fluoro-phenyl)-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)	2.69	4.61	-9.63	3	6	0	87	364.808	4	↓ MOL2 SDF SMILES Flexibase

11535324

Analogs

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Popular Name: 8-(4-fluorophenyl)-N-[[4-(2-furylcarbonylamino)phenyl]methyl]-8,9-diazabicyclo[5.3.0]deca-9,11-diene 8-(4-fluorophenyl)-N-[[4-(2-fury…

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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)	4.48	-0.07	-14.76	2	7	0	89	472.52	6	↓ MOL2 SDF SMILES Flexibase

11820094

Analogs

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Popular Name: 1-(cyclohexylmethyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl-triazole-4-ca 1-(cyclohexylmethyl)-N-(1,4,5,6,…

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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)	3.52	8.55	-12.87	1	7	0	80	370.501	5	↓ MOL2 SDF SMILES Flexibase

11820139

Analogs

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Popular Name: 5-[(5-chloro-3-pyridyl)oxymethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N-methyl- 5-[(5-chloro-3-pyridyl)oxymethyl…

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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	7.57	-11.36	1	8	0	97	415.881	6	↓ MOL2 SDF SMILES Flexibase

11820388

Analogs

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Popular Name: 5-[(benzyl-methyl-amino)methyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)isoxazole-3- 5-[(benzyl-methyl-amino)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)	3.00	8.85	-50.9	3	7	1	88	394.499	7	↓ MOL2 SDF SMILES Flexibase

53410873

Analogs

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Popular Name: N-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxamide N-[(1-methylpyrazol-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)	2.55	8.2	-12.76	1	6	0	65	349.438	4	↓ MOL2 SDF SMILES Flexibase

11973163

Analogs

11973173

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-1-(2-dimethylaminoethyl)-3-(3-methoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexah 2-[(3R)-1-(2-dimethylaminoethyl)…

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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)	2.17	0.56	-44.76	2	9	1	100	496.632	9	↓ MOL2 SDF SMILES Flexibase

11973173

Analogs

11973163

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-1-(2-dimethylaminoethyl)-3-(3-methoxyphenyl)-2,5-dioxo-pyrrolidin-3-yl]-N-(1,4,5,6,7,8-hexah 2-[(3S)-1-(2-dimethylaminoethyl)…

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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)	2.17	0.43	-46.07	2	9	1	100	496.632	9	↓ MOL2 SDF SMILES Flexibase

12029228

Analogs

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Popular Name: N-[1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl-methyl-carbamoyl)phenyl]pyrazol-4-yl]t N-[1-[4-(1,4,5,6,7,8-hexahydrocy…

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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)	2.19	-2.97	-22.12	2	9	0	105	476.581	6	↓ MOL2 SDF SMILES Flexibase

22688440

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-(3-methoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide 1-(4-fluorophenyl)-N-(3-methoxyp…

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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)	3.19	7.29	-9.82	1	5	0	56	345.418	6	↓ MOL2 SDF SMILES Flexibase

22698749

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-(3-isopropoxypropyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide 1-(4-fluorophenyl)-N-(3-isopropo…

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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)	3.93	9.04	-9.69	1	5	0	56	373.472	7	↓ MOL2 SDF SMILES Flexibase

22701976

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-[4-(morpholinomethyl)thiazol-2-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole- 1-(4-fluorophenyl)-N-[4-(morphol…

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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)	3.58	7.62	-10.4	1	7	0	72	455.559	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	10.1	-38.9	2	7	1	73	456.567	5	↓ MOL2 SDF SMILES Flexibase

53916501

Analogs

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Popular Name: N-[(2-hydroxyphenyl)methyl]-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxam N-[(2-hydroxyphenyl)methyl]-N-me…

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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)	4.36	11.38	-12.29	1	5	0	58	375.472	4	↓ MOL2 SDF SMILES Flexibase

23003033

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-[2-[(2-methoxy-5-methyl-phenyl)amino]-2-oxo-ethyl]-5,6,7,8-tetrahydro-4H-cycloh 1-(4-fluorophenyl)-N-[2-[(2-meth…

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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)	4.54	8.96	-13.74	2	7	0	85	450.514	6	↓ MOL2 SDF SMILES Flexibase

25465805

Analogs

27671937
28630194
40039237
12948591
12824051

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[1-(4-fluorophenyl)5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]piperazin-1-yl]-2-met 1-[4-[1-(4-fluorophenyl)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)	3.52	10.98	-12.69	0	6	0	58	412.509	3	↓ MOL2 SDF SMILES Flexibase

57986844

Analogs

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Popular Name: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-car N-[(3-benzyl-1,2,4-oxadiazol-5-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)	4.23	9.47	-11.7	1	7	0	86	427.508	6	↓ MOL2 SDF SMILES Flexibase

52410176

Analogs

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Popular Name: 1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carbohydrazide 1-phenyl-N'-pyrimidin-2-yl-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)	2.41	9.64	-13.02	2	7	0	85	348.41	4	↓ MOL2 SDF SMILES Flexibase

14225694

Analogs

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Popular Name: N-[2-[(2-ethylphenyl)amino]-2-oxo-ethyl]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyraz N-[2-[(2-ethylphenyl)amino]-2-ox…

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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)	4.97	10.48	-12.37	2	6	0	76	434.515	6	↓ MOL2 SDF SMILES Flexibase

14227593

Analogs

25083130

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Popular Name: N-[2-[(2,5-dimethylphenyl)amino]-2-oxo-ethyl]-1-(4-fluorophenyl)-N-methyl-5,6,7,8-tetrahydro-4H-cycl N-[2-[(2,5-dimethylphenyl)amino]…

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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)	5.18	13.03	-17.42	1	6	0	67	448.542	5	↓ MOL2 SDF SMILES Flexibase

14231179

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-isopropyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide 1-(4-fluorophenyl)-N-isopropyl-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)	3.61	8.3	-8.72	1	4	0	47	315.392	3	↓ MOL2 SDF SMILES Flexibase

14233332

Analogs

10368363
14022463

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(1-piperidyl)methanone [1-(4-fluorophenyl)-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)	4.09	10.91	-8.97	0	4	0	38	341.43	2	↓ MOL2 SDF SMILES Flexibase

14233770

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide 1-(4-fluorophenyl)-N-(2-methoxye…

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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	6.56	-9.72	1	5	0	56	331.391	5	↓ MOL2 SDF SMILES Flexibase

14235742

Analogs

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Popular Name: 1-(4-fluorophenyl)-N'-(pyridine-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydra 1-(4-fluorophenyl)-N'-(pyridine-…

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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)	2.56	7.53	-12.94	2	7	0	89	393.422	4	↓ MOL2 SDF SMILES Flexibase

14238083

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-[2-(2-furyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide 1-(4-fluorophenyl)-N-[2-(2-furyl…

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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)	4.00	9.36	-11.12	1	5	0	60	367.424	5	↓ MOL2 SDF SMILES Flexibase

14247161

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-[(1-methanesulfonamidocyclohexyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyr 1-(4-fluorophenyl)-N-[(1-methane…

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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)	4.07	7.68	-13.47	2	7	0	93	462.591	6	↓ MOL2 SDF SMILES Flexibase

14258694

Analogs

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Popular Name: N'-(2-bromobenzoyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide N'-(2-bromobenzoyl)-1-(4-fluorop…

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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)	4.49	9.83	-12.65	2	6	0	76	471.33	4	↓ MOL2 SDF SMILES Flexibase

14260293

Analogs

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Popular Name: 1-(4-fluorophenyl)-N'-(4-methoxybenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazid 1-(4-fluorophenyl)-N'-(4-methoxy…

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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)	3.79	8.52	-12.22	2	7	0	85	422.46	5	↓ MOL2 SDF SMILES Flexibase

14260396

Analogs

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Popular Name: 1-(4-fluorophenyl)-N'-(2-methylfuran-3-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbo 1-(4-fluorophenyl)-N'-(2-methylf…

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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)	2.90	8.01	-11.67	2	7	0	89	396.422	4	↓ MOL2 SDF SMILES Flexibase

14260631

Analogs

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Popular Name: 1-(4-fluorophenyl)-N-(2-furylmethyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxam 1-(4-fluorophenyl)-N-(2-furylmet…

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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)	3.84	11.02	-12.58	0	5	0	51	367.424	4	↓ MOL2 SDF SMILES Flexibase

62670063

Analogs

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Popular Name: 3-piperazin-1-yl-2,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole 3-piperazin-1-yl-2,4,5,6,7,8-hex…

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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)	1.52	4.8	-39.94	3	4	1	49	221.328	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	3.49	-5.66	2	4	0	44	220.32	1	↓ MOL2 SDF SMILES Flexibase

66321780

Analogs

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Popular Name: N-(1-cyanocyclobutyl)-N-methyl-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxamide N-(1-cyanocyclobutyl)-N-methyl-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)	3.54	10.85	-15.04	0	5	0	62	348.45	3	↓ MOL2 SDF SMILES Flexibase

66655493

Analogs

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Popular Name: 1-(4-chlorophenyl)-N'-(2-ethoxyacetyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carbohydrazide 1-(4-chlorophenyl)-N'-(2-ethoxya…

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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)	2.89	7.71	-13.78	2	7	0	85	390.871	6	↓ MOL2 SDF SMILES Flexibase

55042394

Analogs

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Popular Name: 5-acetamido-2-chloro-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)benzamide 5-acetamido-2-chloro-N-(1,4,5,6,…

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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)	2.65	5.19	-14.75	3	6	0	87	360.845	4	↓ MOL2 SDF SMILES Flexibase

65538154

Analogs

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Popular Name: [(3R)-tetrahydrothiophen-3-yl] [(3R)-tetrahydrothiophen-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)	4.06	11.5	-10.27	0	4	0	44	342.464	4	↓ MOL2 SDF SMILES Flexibase

65538156

Analogs

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Popular Name: [(3S)-tetrahydrothiophen-3-yl] [(3S)-tetrahydrothiophen-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)	4.06	11.51	-9.97	0	4	0	44	342.464	4	↓ MOL2 SDF SMILES Flexibase

40549687

Analogs

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Popular Name: morpholino-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl)methanone morpholino-(1-phenyl-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)	2.87	8.36	-9.98	0	5	0	47	325.412	2	↓ MOL2 SDF SMILES Flexibase

40549748

Analogs

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Popular Name: N-(2-acetamidoethyl)-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxamide N-(2-acetamidoethyl)-1-phenyl-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)	1.92	5.74	-14.68	2	6	0	76	340.427	5	↓ MOL2 SDF SMILES Flexibase

40553379

Analogs

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Popular Name: 4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carbonyl)piperazin-2-one 4-(1-phenyl-5,6,7,8-tetrahydro-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)	2.49	6.88	-13.15	1	6	0	67	338.411	2	↓ MOL2 SDF SMILES Flexibase

40972447

Analogs

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Popular Name: 1-(5-chloro-2-methyl-phenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(5-chloro-2-methyl-phenyl)-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)	4.63	10.31	-57.54	0	4	-1	58	303.769	2	↓ MOL2 SDF SMILES Flexibase

40972449

Analogs

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Popular Name: 1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(2-ethylphenyl)-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)	4.23	10.59	-61.15	0	4	-1	58	283.351	3	↓ MOL2 SDF SMILES Flexibase

40972451

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Popular Name: 1-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(4-methylsulfanylphenyl)-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)	3.59	9.88	-59.48	0	4	-1	58	301.391	3	↓ MOL2 SDF SMILES Flexibase

40972453

Analogs

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Popular Name: 1-(3-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(3-methylsulfanylphenyl)-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)	3.77	9.87	-65.52	0	4	-1	58	301.391	3	↓ MOL2 SDF SMILES Flexibase

40972455

Analogs

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Popular Name: 1-(2-chloro-4-methyl-phenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(2-chloro-4-methyl-phenyl)-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)	4.42	10.24	-63.23	0	4	-1	58	303.769	2	↓ MOL2 SDF SMILES Flexibase

40972457

Analogs

40972488

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Popular Name: 1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(2,4-dimethylphenyl)-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)	4.19	10.48	-60.97	0	4	-1	58	283.351	2	↓ MOL2 SDF SMILES Flexibase

40972459

Analogs

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Popular Name: 1-(4-chloro-2-fluoro-phenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(4-chloro-2-fluoro-phenyl)-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)	4.13	9.54	-62.32	0	4	-1	58	307.732	2	↓ MOL2 SDF SMILES Flexibase

40972461

Analogs

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Popular Name: 1-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(3-methoxyphenyl)-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)	3.40	8.16	-65.73	0	5	-1	67	285.323	3	↓ MOL2 SDF SMILES Flexibase

40972463

Analogs

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Popular Name: 1-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(2-methylsulfanylphenyl)-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)	3.75	10.07	-66.38	0	4	-1	58	301.391	3	↓ MOL2 SDF SMILES Flexibase

40972465

Analogs

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Popular Name: 1-(2-fluoro-4-methyl-phenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic 1-(2-fluoro-4-methyl-phenyl)-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)	3.90	9.71	-66.54	0	4	-1	58	287.314	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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