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Analogs

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Popular Name: N-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-propan-1-amine 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 7.6 -46.88 2 3 1 34 230.335 6 ↓
Hi High (pH 8-9.5) 2.20 6.18 -7.48 1 3 0 30 229.327 6 ↓

Analogs

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Popular Name: 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine 3-phenyl-N-[(1,3,5-trimethylpyra…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 8.6 -47.42 2 3 1 34 258.389 6 ↓
Hi High (pH 8-9.5) 2.64 7.19 -7.96 1 3 0 30 257.381 6 ↓

Analogs

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Popular Name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-phenyl-propan-1-amine N-[(3,5-dimethyl-1H-pyrazol-4-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 7.32 -46.3 3 3 1 45 244.362 6 ↓
Hi High (pH 8-9.5) 2.57 5.96 -6.68 2 3 0 41 243.354 6 ↓

Analogs

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Popular Name: (2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-butan-2-amine (2S)-N-[(3,5-dimethyl-1H-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 7.88 -44.65 3 3 1 45 258.389 6 ↓
Hi High (pH 8-9.5) 2.90 6.84 -6 2 3 0 41 257.381 6 ↓

Analogs

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Popular Name: (2R)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-butan-2-amine (2R)-N-[(3,5-dimethyl-1H-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 7.88 -44.94 3 3 1 45 258.389 6 ↓
Hi High (pH 8-9.5) 2.90 6.68 -6.32 2 3 0 41 257.381 6 ↓

Analogs

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Popular Name: (1S)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-phenyl-propan-1-ol (1S)-3-[methyl-[(1-methylpyrazol…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.20 6.26 -42.72 2 4 1 42 260.361 6 ↓
Hi High (pH 8-9.5) 1.20 3.93 -7.82 1 4 0 41 259.353 6 ↓

Analogs

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Popular Name: (1R)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-phenyl-propan-1-ol (1R)-3-[methyl-[(1-methylpyrazol…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.20 6.23 -42.68 2 4 1 42 260.361 6 ↓
Hi High (pH 8-9.5) 1.20 3.9 -7.68 1 4 0 41 259.353 6 ↓

Analogs

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Popular Name: (1S)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1S)-N,N'-dimethyl-N'-[(1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 6.08 -44.84 2 4 1 38 273.404 7 ↓
Mid Mid (pH 6-8) 0.85 7.31 -43.54 2 4 1 34 273.404 7 ↓
Lo Low (pH 4.5-6) 0.85 8.43 -120.7 3 4 2 39 274.412 7 ↓

Analogs

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Popular Name: (1R)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1R)-N,N'-dimethyl-N'-[(1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 6.1 -45.58 2 4 1 38 273.404 7 ↓
Mid Mid (pH 6-8) 0.85 7.31 -39.59 2 4 1 34 273.404 7 ↓
Lo Low (pH 4.5-6) 0.85 8.44 -121.48 3 4 2 39 274.412 7 ↓

Analogs

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Popular Name: (1S)-N-ethyl-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1S)-N-ethyl-N'-methyl-N'-[(1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 6.93 -42.45 2 4 1 38 287.431 8 ↓
Mid Mid (pH 6-8) 1.23 8.25 -43.88 2 4 1 34 287.431 8 ↓
Lo Low (pH 4.5-6) 1.23 9.29 -119.51 3 4 2 39 288.439 8 ↓

Analogs

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Popular Name: (1R)-N-ethyl-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1R)-N-ethyl-N'-methyl-N'-[(1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.23 6.95 -43.35 2 4 1 38 287.431 8 ↓
Mid Mid (pH 6-8) 1.23 8.25 -39.89 2 4 1 34 287.431 8 ↓
Lo Low (pH 4.5-6) 1.23 9.28 -120.47 3 4 2 39 288.439 8 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine (1S)-1-(4-bromophenyl)-N'-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.31 5.02 -55.4 3 4 1 49 338.273 6 ↓
Hi High (pH 8-9.5) 0.31 4.71 -6.82 2 4 0 47 337.265 6 ↓
Mid Mid (pH 6-8) 0.31 7.04 -42.49 3 4 1 48 338.273 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-bromophenyl)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine (1R)-1-(4-bromophenyl)-N'-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.31 5.02 -55.8 3 4 1 49 338.273 6 ↓
Hi High (pH 8-9.5) 0.31 4.68 -7.61 2 4 0 47 337.265 6 ↓
Mid Mid (pH 6-8) 0.31 7.01 -46.21 3 4 1 48 338.273 6 ↓

Analogs

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Popular Name: (1S)-1-(4-bromophenyl)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine (1S)-1-(4-bromophenyl)-N,N'-dime…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 6.73 -48.65 2 4 1 38 352.3 7 ↓
Hi High (pH 8-9.5) 1.66 5.61 -6.93 1 4 0 33 351.292 7 ↓
Mid Mid (pH 6-8) 1.66 7.95 -46.13 2 4 1 34 352.3 7 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine (1R)-1-(4-bromophenyl)-N,N'-dime…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 6.73 -50.16 2 4 1 38 352.3 7 ↓
Hi High (pH 8-9.5) 1.66 5.59 -6.33 1 4 0 33 351.292 7 ↓
Mid Mid (pH 6-8) 1.66 7.93 -42.32 2 4 1 34 352.3 7 ↓

Analogs

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Popular Name: (1S)-1-(3-bromophenyl)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine (1S)-1-(3-bromophenyl)-N'-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.29 5.01 -54.06 3 4 1 49 338.273 6 ↓
Hi High (pH 8-9.5) 0.29 4.67 -7.32 2 4 0 47 337.265 6 ↓
Mid Mid (pH 6-8) 0.29 7 -45.01 3 4 1 48 338.273 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine (1R)-1-(3-bromophenyl)-N'-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.29 5.01 -55.25 3 4 1 49 338.273 6 ↓
Hi High (pH 8-9.5) 0.29 4.71 -7.09 2 4 0 47 337.265 6 ↓
Mid Mid (pH 6-8) 0.29 7.03 -41.69 3 4 1 48 338.273 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromophenyl)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine (1S)-1-(3-bromophenyl)-N,N'-dime…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 6.71 -47.85 2 4 1 38 352.3 7 ↓
Hi High (pH 8-9.5) 1.64 5.6 -7.55 1 4 0 33 351.292 7 ↓
Mid Mid (pH 6-8) 1.64 7.93 -45.58 2 4 1 34 352.3 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromophenyl)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine (1R)-1-(3-bromophenyl)-N,N'-dime…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 6.73 -49.01 2 4 1 38 352.3 7 ↓
Hi High (pH 8-9.5) 1.64 5.59 -6.61 1 4 0 33 351.292 7 ↓
Mid Mid (pH 6-8) 1.64 7.93 -41.13 2 4 1 34 352.3 7 ↓

Analogs

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Popular Name: (1R)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-(p-tolyl)propane-1,3-diamine (1R)-N'-methyl-N'-[(1-methylpyra…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.05 5.07 -50.93 3 4 1 49 273.404 6 ↓
Hi High (pH 8-9.5) -0.05 4.73 -7.55 2 4 0 47 272.396 6 ↓
Mid Mid (pH 6-8) -0.05 7.1 -39.66 3 4 1 48 273.404 6 ↓

Analogs

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Popular Name: (1S)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-(p-tolyl)propane-1,3-diamine (1S)-N'-methyl-N'-[(1-methylpyra…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.05 5.06 -50.45 3 4 1 49 273.404 6 ↓
Hi High (pH 8-9.5) -0.05 4.75 -6.54 2 4 0 47 272.396 6 ↓
Mid Mid (pH 6-8) -0.05 7.04 -43.34 3 4 1 48 273.404 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-(p-tolyl)propane-1,3-diamine (1R)-N,N'-dimethyl-N'-[(1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 6.78 -45.66 2 4 1 38 287.431 7 ↓
Mid Mid (pH 6-8) 1.30 7.99 -43.48 2 4 1 34 287.431 7 ↓
Lo Low (pH 4.5-6) 1.30 9.12 -121.68 3 4 2 39 288.439 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-(p-tolyl)propane-1,3-diamine (1S)-N,N'-dimethyl-N'-[(1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 6.8 -44.11 2 4 1 38 287.431 7 ↓
Mid Mid (pH 6-8) 1.30 8 -39.74 2 4 1 34 287.431 7 ↓
Lo Low (pH 4.5-6) 1.30 9.14 -120.49 3 4 2 39 288.439 7 ↓

Analogs

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Popular Name: (1S,2S)-N',2-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1S,2S)-N',2-dimethyl-N'-[(1-met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.02 5.14 -50.52 3 4 1 49 273.404 6 ↓
Hi High (pH 8-9.5) -0.02 4.88 -6.04 2 4 0 47 272.396 6 ↓
Mid Mid (pH 6-8) -0.02 6.95 -39.12 3 4 1 48 273.404 6 ↓

Analogs

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Popular Name: (1S,2R)-N',2-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1S,2R)-N',2-dimethyl-N'-[(1-met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.02 5.3 -49.87 3 4 1 49 273.404 6 ↓
Hi High (pH 8-9.5) -0.02 5.02 -5.8 2 4 0 47 272.396 6 ↓
Mid Mid (pH 6-8) -0.02 6.97 -39.06 3 4 1 48 273.404 6 ↓

Analogs

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Popular Name: (1S,2S)-N,N',2-trimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1S,2S)-N,N',2-trimethyl-N'-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 6.98 -44.57 2 4 1 38 287.431 7 ↓
Mid Mid (pH 6-8) 2.23 7.94 -39.22 2 4 1 34 287.431 7 ↓
Lo Low (pH 4.5-6) 2.23 8.98 -120.49 3 4 2 39 288.439 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N,N',2-trimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1S,2R)-N,N',2-trimethyl-N'-[(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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.23 8.78 -36.34 2 4 1 38 287.431 7 ↓
Mid Mid (pH 6-8) 2.23 8.05 -39.74 2 4 1 34 287.431 7 ↓
Lo Low (pH 4.5-6) 2.23 9.01 -113.66 3 4 2 39 288.439 7 ↓

Analogs

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Popular Name: (1R)-N',2,2-trimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1R)-N',2,2-trimethyl-N'-[(1-met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.39 5.75 -50 3 4 1 49 287.431 6 ↓
Mid Mid (pH 6-8) 0.39 7 -38.63 3 4 1 48 287.431 6 ↓
Lo Low (pH 4.5-6) 0.39 7.27 -125.35 4 4 2 50 288.439 6 ↓

Analogs

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Popular Name: (1S)-N',2,2-trimethyl-N'-[(1-methylpyrazol-4-yl)methyl]-1-phenyl-propane-1,3-diamine (1S)-N',2,2-trimethyl-N'-[(1-met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.39 5.64 -50.5 3 4 1 49 287.431 6 ↓
Mid Mid (pH 6-8) 0.39 7.15 -42.97 3 4 1 48 287.431 6 ↓
Lo Low (pH 4.5-6) 0.39 7.48 -125.99 4 4 2 50 288.439 6 ↓

Analogs

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Popular Name: (1R)-2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-phenyl-propan-1-ol (1R)-2,2-dimethyl-3-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.09 6.92 -41.28 2 4 1 42 288.415 6 ↓
Hi High (pH 8-9.5) 2.09 5.42 -6.87 1 4 0 41 287.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-phenyl-propan-1-ol (1S)-2,2-dimethyl-3-[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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.09 7.12 -41.57 2 4 1 42 288.415 6 ↓
Hi High (pH 8-9.5) 2.09 5.28 -7.14 1 4 0 41 287.407 6 ↓

Analogs

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Popular Name: (2S)-N-[(1-allyl-3-methyl-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)butan-2-amine (2S)-N-[(1-allyl-3-methyl-pyrazo…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.45 9.44 -48.1 2 4 1 44 314.453 9 ↓
Hi High (pH 8-9.5) 3.45 8.4 -7.61 1 4 0 39 313.445 9 ↓

Analogs

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Popular Name: (2R)-N-[(1-allyl-3-methyl-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)butan-2-amine (2R)-N-[(1-allyl-3-methyl-pyrazo…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.45 9.44 -47.71 2 4 1 44 314.453 9 ↓
Hi High (pH 8-9.5) 3.45 8.24 -8.1 1 4 0 39 313.445 9 ↓

Analogs

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Popular Name: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-phenyl-propan-1-amine N-[(1,5-dimethylpyrazol-4-yl)met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.66 9.96 -41.79 1 3 1 22 258.389 6 ↓
Hi High (pH 8-9.5) 2.66 7.69 -6.8 0 3 0 21 257.381 6 ↓

Analogs

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Popular Name: (2R)-N2,2-dimethyl-N2-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-butane-1,2-diamine (2R)-N2,2-dimethyl-N2-[(1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.58 -49.17 3 4 1 49 287.431 7 ↓
Lo Low (pH 4.5-6) 1.68 7.49 -130.55 4 4 2 50 288.439 7 ↓

Analogs

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Popular Name: (2S)-N2,2-dimethyl-N2-[(1-methylpyrazol-4-yl)methyl]-4-phenyl-butane-1,2-diamine (2S)-N2,2-dimethyl-N2-[(1-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 5.59 -49.4 3 4 1 49 287.431 7 ↓
Lo Low (pH 4.5-6) 1.68 7.5 -130.49 4 4 2 50 288.439 7 ↓

Analogs

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Popular Name: N-[(1-tert-butylpyrazol-4-yl)methyl]-3-phenyl-propan-1-amine N-[(1-tert-butylpyrazol-4-yl)met…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.38 9.64 -44.94 2 3 1 34 272.416 7 ↓
Hi High (pH 8-9.5) 3.38 8.28 -6.36 1 3 0 30 271.408 7 ↓

Analogs

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Popular Name: N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-3-phenyl-propan-1-amine N-[(3-isopropyl-1-methyl-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 9.46 -47.23 2 3 1 34 272.416 7 ↓
Hi High (pH 8-9.5) 3.47 8.09 -6.74 1 3 0 30 271.408 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-4-phenyl-butan-2-amine (2S)-N-[(1-tert-butylpyrazol-4-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 10.2 -43.53 2 3 1 34 286.443 7 ↓
Hi High (pH 8-9.5) 3.71 8.99 -5.45 1 3 0 30 285.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-4-phenyl-butan-2-amine (2R)-N-[(1-tert-butylpyrazol-4-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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.71 10.2 -43.86 2 3 1 34 286.443 7 ↓
Hi High (pH 8-9.5) 3.71 9.16 -5.27 1 3 0 30 285.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-4-phenyl-butan-2-amine (2S)-N-[(3-isopropyl-1-methyl-py…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.80 10.02 -45.72 2 3 1 34 286.443 7 ↓
Hi High (pH 8-9.5) 3.80 8.82 -6.53 1 3 0 30 285.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(3-isopropyl-1-methyl-pyrazol-4-yl)methyl]-4-phenyl-butan-2-amine (2R)-N-[(3-isopropyl-1-methyl-py…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.80 10.02 -45.52 2 3 1 34 286.443 7 ↓
Hi High (pH 8-9.5) 3.80 8.98 -6.22 1 3 0 30 285.435 7 ↓

Parameters Provided:

ring.id = 23745
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 23745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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